 Entering Gaussian System, Link 0=g16
 Input=10_L-serine_conformer08_STD_wB97XD_def2SVPD.in
 Output=10_L-serine_conformer08_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-12097.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     12101.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=10_L-serine_conformer08_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.9 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "10_L-serine_conformer08_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 1.250904000000     -0.690050000000      0.276818000000
  C                                                 0.189479000000      0.206848000000     -0.338320000000
  C                                                -1.218867000000     -0.343463000000     -0.063422000000
  O                                                -2.139786000000      0.610664000000      0.106878000000
  O                                                 2.516052000000     -0.170687000000     -0.121294000000
  N                                                 0.262737000000      1.614990000000      0.062074000000
  O                                                -1.475252000000     -1.516387000000     -0.031909000000
  H                                                 0.312462000000      0.172012000000     -1.425027000000
  H                                                 1.148785000000     -0.681214000000      1.370514000000
  H                                                 1.101193000000     -1.714061000000     -0.069890000000
  H                                                -1.645638000000      1.460867000000      0.062581000000
  H                                                 0.529234000000      1.694360000000      1.038405000000
  H                                                 0.970182000000      2.101499000000     -0.472846000000
  H                                                 3.207414000000     -0.767126000000      0.181892000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          16          16          14          16           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  15.9949146  15.9949146  14.0030740  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           1           1           1
 AtZEff=   3.6000000   3.6000000   3.6000000   5.6000000   5.6000000   4.5500000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   8.0000000   8.0000000   7.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.3 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.250904   -0.690050    0.276818
      2          6           0        0.189479    0.206848   -0.338320
      3          6           0       -1.218867   -0.343463   -0.063422
      4          8           0       -2.139786    0.610664    0.106878
      5          8           0        2.516052   -0.170687   -0.121294
      6          7           0        0.262737    1.614990    0.062074
      7          8           0       -1.475252   -1.516387   -0.031909
      8          1           0        0.312462    0.172012   -1.425027
      9          1           0        1.148785   -0.681214    1.370514
     10          1           0        1.101193   -1.714061   -0.069890
     11          1           0       -1.645638    1.460867    0.062581
     12          1           0        0.529234    1.694360    1.038405
     13          1           0        0.970182    2.101499   -0.472846
     14          1           0        3.207414   -0.767126    0.181892
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519685   0.000000
     3  C    2.517073   1.536831   0.000000
     4  O    3.635590   2.405565   1.336956   0.000000
     5  O    1.424370   2.366976   3.739361   4.726457   0.000000
     6  N    2.517101   1.465792   2.458951   2.604380   2.880919
     7  O    2.865322   2.415524   1.201032   2.232759   4.213004
     8  H    2.126053   1.094199   2.112972   2.924495   2.583209
     9  H    1.098489   2.151519   2.788552   3.752389   2.086995
    10  H    1.091429   2.143168   2.694672   3.992435   2.094391
    11  H    3.614180   2.258526   1.858391   0.984373   4.473862
    12  H    2.605040   2.055115   2.902172   3.027508   2.961545
    13  H    2.904057   2.053606   3.307174   3.497223   2.770583
    14  H    1.960327   3.213593   4.453272   5.522362   0.962103
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.582591   0.000000
     8  H    2.072710   2.826197   0.000000
     9  H    2.787409   3.090287   3.040145   0.000000
    10  H    3.435550   2.584296   2.452705   1.773077   0.000000
    11  H    1.914589   2.983622   2.776379   3.756062   4.200333
    12  H    1.015156   3.933501   2.903968   2.477396   3.629434
    13  H    1.011587   4.389040   2.249925   3.342659   3.839015
    14  H    3.789453   4.747048   3.441644   2.378688   2.322982
                   11         12         13         14
    11  H    0.000000
    12  H    2.395166   0.000000
    13  H    2.745834   1.626062   0.000000
    14  H    5.341376   3.737001   3.696336   0.000000
 Stoichiometry    C3H7NO3
 Framework group  C1[X(C3H7NO3)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.81D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        1.250904   -0.690050    0.276818
      2          6           0        0.189479    0.206848   -0.338320
      3          6           0       -1.218867   -0.343463   -0.063422
      4          8           0       -2.139786    0.610664    0.106878
      5          8           0        2.516052   -0.170687   -0.121294
      6          7           0        0.262737    1.614990    0.062074
      7          8           0       -1.475252   -1.516387   -0.031909
      8          1           0        0.312462    0.172012   -1.425027
      9          1           0        1.148785   -0.681214    1.370514
     10          1           0        1.101193   -1.714061   -0.069890
     11          1           0       -1.645638    1.460867    0.062581
     12          1           0        0.529234    1.694360    1.038405
     13          1           0        0.970182    2.101499   -0.472846
     14          1           0        3.207414   -0.767126    0.181892
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.6422497           1.8564853           1.3850769
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.3 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      2      3
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4      5      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   219 symmetry adapted cartesian basis functions of A   symmetry.
 There are   205 symmetry adapted basis functions of A   symmetry.
   205 basis functions,   303 primitive gaussians,   219 cartesian basis functions
    28 alpha electrons       28 beta electrons
       nuclear repulsion energy       322.5377908605 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0065776671 Hartrees.
 Nuclear repulsion after empirical dispersion term =      322.5312131934 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               7.0 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   205 RedAO= T EigKep=  6.11D-05  NBF=   205
 NBsUse=   205 1.00D-06 EigRej= -1.00D+00 NBFU=   205
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   219   219   219   219   219 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "10_L-serine_conformer08_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368609234 LenY=  5368560832
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -398.573487797978    
 DIIS: error= 4.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -398.573487797978     IErMin= 1 ErrMin= 4.24D-03
 ErrMax= 4.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.422 Goal=   None    Shift=    0.000
 GapD=    0.422 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.08D-03 MaxDP=9.66D-02              OVMax= 1.55D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.07D-03    CP:  9.90D-01
 E= -398.584004530707     Delta-E=       -0.010516732729 Rises=F Damp=F
 DIIS: error= 8.92D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -398.584004530707     IErMin= 2 ErrMin= 8.92D-04
 ErrMax= 8.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 1.26D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03
 Coeff-Com:  0.873D-02 0.991D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.865D-02 0.991D+00
 Gap=     0.419 Goal=   None    Shift=    0.000
 RMSDP=7.22D-04 MaxDP=2.06D-02 DE=-1.05D-02 OVMax= 7.09D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.20D-04    CP:  9.85D-01  1.14D+00
 E= -398.584383089092     Delta-E=       -0.000378558385 Rises=F Damp=F
 DIIS: error= 9.26D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -398.584383089092     IErMin= 2 ErrMin= 8.92D-04
 ErrMax= 9.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-04 BMatP= 5.54D-04
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03
 Coeff-Com: -0.518D-01 0.489D+00 0.563D+00
 Coeff-En:   0.000D+00 0.156D+00 0.844D+00
 Coeff:     -0.513D-01 0.486D+00 0.565D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=4.60D-03 DE=-3.79D-04 OVMax= 3.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  9.85D-01  1.17D+00  9.99D-01
 E= -398.584703165111     Delta-E=       -0.000320076019 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -398.584703165111     IErMin= 4 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 4.68D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com: -0.168D-01 0.925D-01 0.165D+00 0.759D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.167D-01 0.923D-01 0.165D+00 0.760D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=6.51D-05 MaxDP=2.31D-03 DE=-3.20D-04 OVMax= 8.19D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.73D-05    CP:  9.84D-01  1.18D+00  1.08D+00  1.10D+00
 E= -398.584714368032     Delta-E=       -0.000011202921 Rises=F Damp=F
 DIIS: error= 5.54D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -398.584714368032     IErMin= 5 ErrMin= 5.54D-05
 ErrMax= 5.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-02-0.449D-01-0.417D-01 0.242D+00 0.842D+00
 Coeff:      0.275D-02-0.449D-01-0.417D-01 0.242D+00 0.842D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=2.45D-05 MaxDP=8.22D-04 DE=-1.12D-05 OVMax= 5.14D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.24D-05    CP:  9.84D-01  1.18D+00  1.12D+00  1.19D+00  1.02D+00
 E= -398.584716437820     Delta-E=       -0.000002069789 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -398.584716437820     IErMin= 6 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-08 BMatP= 1.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-02-0.176D-01-0.179D-01 0.498D-01 0.262D+00 0.722D+00
 Coeff:      0.149D-02-0.176D-01-0.179D-01 0.498D-01 0.262D+00 0.722D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=4.72D-06 MaxDP=3.55D-04 DE=-2.07D-06 OVMax= 1.11D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.07D+00
                    CP:  1.17D+00
 E= -398.584716527185     Delta-E=       -0.000000089365 Rises=F Damp=F
 DIIS: error= 7.22D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -398.584716527185     IErMin= 7 ErrMin= 7.22D-06
 ErrMax= 7.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-08 BMatP= 9.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03 0.572D-03 0.390D-03-0.271D-01-0.469D-01 0.367D+00
 Coeff-Com:  0.706D+00
 Coeff:      0.159D-03 0.572D-03 0.390D-03-0.271D-01-0.469D-01 0.367D+00
 Coeff:      0.706D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=1.76D-04 DE=-8.94D-08 OVMax= 7.68D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.09D+00
                    CP:  1.30D+00  1.14D+00
 E= -398.584716559794     Delta-E=       -0.000000032609 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -398.584716559794     IErMin= 8 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 3.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-03 0.240D-02 0.250D-02-0.172D-01-0.503D-01 0.520D-01
 Coeff-Com:  0.285D+00 0.726D+00
 Coeff:     -0.115D-03 0.240D-02 0.250D-02-0.172D-01-0.503D-01 0.520D-01
 Coeff:      0.285D+00 0.726D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=9.52D-07 MaxDP=8.09D-05 DE=-3.26D-08 OVMax= 2.05D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.10D+00
                    CP:  1.34D+00  1.27D+00  1.20D+00
 E= -398.584716562745     Delta-E=       -0.000000002951 Rises=F Damp=F
 DIIS: error= 6.01D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -398.584716562745     IErMin= 9 ErrMin= 6.01D-07
 ErrMax= 6.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-04 0.886D-03 0.934D-03-0.438D-02-0.154D-01-0.194D-01
 Coeff-Com:  0.450D-01 0.297D+00 0.696D+00
 Coeff:     -0.599D-04 0.886D-03 0.934D-03-0.438D-02-0.154D-01-0.194D-01
 Coeff:      0.450D-01 0.297D+00 0.696D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=4.29D-07 MaxDP=4.33D-05 DE=-2.95D-09 OVMax= 6.20D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.10D+00
                    CP:  1.35D+00  1.34D+00  1.35D+00  1.19D+00
 E= -398.584716563084     Delta-E=       -0.000000000339 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -398.584716563084     IErMin=10 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.572D-05 0.435D-05-0.109D-04 0.586D-03 0.108D-02-0.114D-01
 Coeff-Com: -0.172D-01 0.813D-03 0.191D+00 0.836D+00
 Coeff:     -0.572D-05 0.435D-05-0.109D-04 0.586D-03 0.108D-02-0.114D-01
 Coeff:     -0.172D-01 0.813D-03 0.191D+00 0.836D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=1.29D-05 DE=-3.39D-10 OVMax= 2.75D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.29D-08    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.10D+00
                    CP:  1.35D+00  1.36D+00  1.41D+00  1.30D+00  1.14D+00
 E= -398.584716563109     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 6.06D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -398.584716563109     IErMin=11 ErrMin= 6.06D-08
 ErrMax= 6.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 2.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-05-0.106D-03-0.121D-03 0.807D-03 0.239D-02-0.193D-02
 Coeff-Com: -0.119D-01-0.367D-01-0.846D-02 0.325D+00 0.731D+00
 Coeff:      0.488D-05-0.106D-03-0.121D-03 0.807D-03 0.239D-02-0.193D-02
 Coeff:     -0.119D-01-0.367D-01-0.846D-02 0.325D+00 0.731D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=4.78D-08 MaxDP=4.21D-06 DE=-2.55D-11 OVMax= 9.84D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.10D+00
                    CP:  1.35D+00  1.37D+00  1.42D+00  1.34D+00  1.22D+00
                    CP:  1.12D+00
 E= -398.584716563114     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -398.584716563114     IErMin=12 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 3.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-05-0.258D-04-0.297D-04 0.125D-03 0.428D-03 0.656D-03
 Coeff-Com: -0.922D-03-0.864D-02-0.201D-01-0.120D-01 0.167D+00 0.874D+00
 Coeff:      0.180D-05-0.258D-04-0.297D-04 0.125D-03 0.428D-03 0.656D-03
 Coeff:     -0.922D-03-0.864D-02-0.201D-01-0.120D-01 0.167D+00 0.874D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.61D-06 DE=-4.43D-12 OVMax= 4.70D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.65D-09    CP:  9.84D-01  1.18D+00  1.12D+00  1.20D+00  1.10D+00
                    CP:  1.35D+00  1.37D+00  1.43D+00  1.35D+00  1.26D+00
                    CP:  1.22D+00  1.18D+00
 E= -398.584716563114     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 8.23D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -398.584716563114     IErMin=13 ErrMin= 8.23D-09
 ErrMax= 8.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-14 BMatP= 2.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-07 0.513D-05 0.588D-05-0.587D-04-0.166D-03 0.440D-03
 Coeff-Com:  0.123D-02 0.182D-02-0.539D-02-0.465D-01-0.418D-01 0.295D+00
 Coeff-Com:  0.795D+00
 Coeff:     -0.628D-07 0.513D-05 0.588D-05-0.587D-04-0.166D-03 0.440D-03
 Coeff:      0.123D-02 0.182D-02-0.539D-02-0.465D-01-0.418D-01 0.295D+00
 Coeff:      0.795D+00
 Gap=     0.416 Goal=   None    Shift=    0.000
 RMSDP=3.91D-09 MaxDP=2.86D-07 DE=-1.14D-13 OVMax= 2.05D-07

 SCF Done:  E(RwB97XD) =  -398.584716563     A.U. after   13 cycles
            NFock= 13  Conv=0.39D-08     -V/T= 2.0095
 KE= 3.948461397876D+02 PE=-1.578240953996D+03 EE= 4.622788844519D+02
 Leave Link  502 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:             421.8 elap:              52.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   205
 NBasis=   205 NAE=    28 NBE=    28 NFC=     0 NFV=     0
 NROrb=    205 NOA=    28 NOB=    28 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.27594251D+02

 Leave Link  801 at Fri Aug 13 10:48:03 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4250 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 8.26D-14 8.33D-09 XBig12= 1.00D+00 2.74D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 8.26D-14 8.33D-09 XBig12= 2.20D-01 7.29D-02.
     11 vectors produced by pass  2 Test12= 8.26D-14 8.33D-09 XBig12= 3.09D-02 3.77D-02.
     11 vectors produced by pass  3 Test12= 8.26D-14 8.33D-09 XBig12= 2.02D-03 9.91D-03.
     11 vectors produced by pass  4 Test12= 8.26D-14 8.33D-09 XBig12= 1.17D-04 2.13D-03.
     11 vectors produced by pass  5 Test12= 8.26D-14 8.33D-09 XBig12= 3.02D-06 2.77D-04.
     11 vectors produced by pass  6 Test12= 8.26D-14 8.33D-09 XBig12= 9.98D-08 4.94D-05.
     11 vectors produced by pass  7 Test12= 8.26D-14 8.33D-09 XBig12= 2.16D-09 7.21D-06.
     11 vectors produced by pass  8 Test12= 8.26D-14 8.33D-09 XBig12= 3.97D-11 1.09D-06.
      8 vectors produced by pass  9 Test12= 8.26D-14 8.33D-09 XBig12= 5.64D-13 1.58D-07.
      2 vectors produced by pass 10 Test12= 8.26D-14 8.33D-09 XBig12= 7.54D-15 1.51D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 3.91D-14
 Solved reduced A of dimension   109 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.651500D+02
      2 -0.167017D+00  0.637434D+02
      3 -0.627393D+00 -0.184187D+00  0.474822D+02
 Isotropic polarizability for W=    0.088559       58.79 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.284220D+02 -0.311386D+01 -0.118793D+01
      2  -0.185504D+02  0.961331D+00 -0.200734D+01
      3  -0.987155D+01  0.215253D+01  0.319527D+01
      4   0.313048D+00 -0.866822D+01 -0.351915D+01
      5   0.310170D+01 -0.540179D+01  0.236752D+02
      6  -0.211484D+01  0.208428D+01  0.565124D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.533783D+00 -0.172533D+01 -0.107330D+01
      2   0.233877D+01 -0.874671D+00  0.104766D+02
      3   0.540017D+01  0.563114D+01  0.185010D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.188264D+01  0.409162D+01 -0.349871D+01
      2  -0.428963D+01 -0.140431D+01  0.335468D+02
      3   0.342691D+01 -0.988218D+01  0.328695D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.170567D-01 -0.178112D+00 -0.109070D+01
      2  -0.178112D+00  0.307083D+00 -0.106886D+01
      3  -0.109070D+01 -0.106886D+01  0.117511D+00
 OR G Eigenvalues:    -1.4851     0.3411     1.5856  Iso=    -0.1472
 Eigenvectors:
   (1)   0.555374   0.465990   0.688777
   (2)   0.706639  -0.701108  -0.095444
   (3)  -0.438431  -0.539724   0.718663
 w=    0.088559 a.u., Optical Rotation Beta=     -0.1472 au.
 Molar Mass =    105.0932 grams/mole, [Alpha] ( 5145.0 A) =      -71.03 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21115 ScalPx= 7.72D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.37D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.38D-14 2.78D-09 XBig12= 1.00D+00 4.18D-01.
     30 vectors produced by pass  1 Test12= 1.38D-14 2.78D-09 XBig12= 1.15D-01 6.51D-02.
     30 vectors produced by pass  2 Test12= 1.38D-14 2.78D-09 XBig12= 1.58D-03 7.57D-03.
     30 vectors produced by pass  3 Test12= 1.38D-14 2.78D-09 XBig12= 1.84D-05 6.52D-04.
     30 vectors produced by pass  4 Test12= 1.38D-14 2.78D-09 XBig12= 1.94D-07 5.38D-05.
     30 vectors produced by pass  5 Test12= 1.38D-14 2.78D-09 XBig12= 1.45D-09 6.00D-06.
     30 vectors produced by pass  6 Test12= 1.38D-14 2.78D-09 XBig12= 9.00D-12 4.74D-07.
     29 vectors produced by pass  7 Test12= 1.38D-14 2.78D-09 XBig12= 5.11D-14 2.67D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.55D-15
 Solved reduced A of dimension   239 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 3.45D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21115 ScalPx= 3.45D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21115 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.07D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.651500D+02 -0.167017D+00 -0.627393D+00
      2  -0.167017D+00  0.637434D+02 -0.184187D+00
      3  -0.627393D+00 -0.184187D+00  0.474822D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.533783D+00 -0.172533D+01 -0.107330D+01
      2   0.233877D+01 -0.874671D+00  0.104766D+02
      3   0.540017D+01  0.563114D+01  0.185010D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.284220D+02 -0.311386D+01 -0.118793D+01
      2  -0.185504D+02  0.961331D+00 -0.200734D+01
      3  -0.987155D+01  0.215253D+01  0.319527D+01
      4   0.313048D+00 -0.866822D+01 -0.351915D+01
      5   0.310170D+01 -0.540179D+01  0.236752D+02
      6  -0.211484D+01  0.208428D+01  0.565124D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.804853D+00 -0.217457D+01  0.101293D+01 -0.293243D+01  0.127859D+01
      2  -0.217457D+01  0.223492D+01 -0.328095D+00  0.127859D+01  0.398197D+01
      3   0.101293D+01 -0.328095D+00  0.125041D+01 -0.136567D-01  0.166599D+01
                 6             7             8             9            10 
      1  -0.136567D-01  0.175524D+01 -0.251203D+00  0.117167D+01  0.961717D+00
      2   0.166599D+01 -0.251203D+00  0.187199D+01  0.775123D+00  0.279579D+01
      3   0.554240D+00  0.117167D+01  0.775123D+00 -0.736542D+01 -0.621855D+00
                11            12            13            14            15 
      1   0.279579D+01 -0.621855D+00  0.241567D+01 -0.345093D+00  0.496475D-01
      2  -0.189310D+01  0.522968D+00 -0.345093D+00 -0.317492D+01 -0.792266D+00
      3   0.522968D+00 -0.492018D+00  0.496475D-01 -0.792266D+00  0.306555D+00
                16            17            18            19            20 
      1  -0.414745D+00  0.100517D+01 -0.822013D+00 -0.176708D+01 -0.177115D+01
      2   0.100517D+01 -0.109316D+01 -0.144189D+00 -0.177115D+01  0.207594D+01
      3  -0.822013D+00 -0.144189D+00  0.680152D+01 -0.144520D+00 -0.701632D-02
                21            22            23            24            25 
      1  -0.144520D+00  0.252341D-01  0.234508D+01  0.452082D-01 -0.426700D-01
      2  -0.701632D-02  0.234508D+01  0.631864D+01 -0.516683D-01  0.928439D-01
      3  -0.216717D+00  0.452082D-01 -0.516683D-01  0.611850D+00 -0.180307D+00
                26            27            28            29            30 
      1   0.928439D-01 -0.180307D+00 -0.787740D+01  0.163035D+01  0.378996D+00
      2   0.346387D+00  0.385491D+00  0.163035D+01 -0.292693D+01 -0.198875D+00
      3   0.385491D+00 -0.496994D+00  0.378996D+00 -0.198875D+00 -0.105209D+01
                31            32            33            34            35 
      1  -0.180914D+01 -0.360453D+01 -0.652370D-01  0.935836D+00 -0.154041D+00
      2  -0.360453D+01 -0.673119D+00  0.197396D+00 -0.154041D+00  0.171591D+00
      3  -0.652370D-01  0.197396D+00  0.585868D+00 -0.165767D+01  0.121551D+01
                36            37            38            39            40 
      1  -0.165767D+01  0.159305D+01  0.280999D+01 -0.156119D+01  0.598564D+01
      2   0.121551D+01  0.280999D+01 -0.905952D+00  0.567226D+00 -0.638507D+00
      3   0.687078D+00 -0.156119D+01  0.567226D+00 -0.339038D+00  0.580958D+00
                41            42            43            44            45 
      1  -0.638507D+00  0.580958D+00 -0.358558D+01  0.744313D+00  0.828679D+00
      2   0.239694D+01 -0.101874D+01  0.744313D+00 -0.105846D+01  0.530860D+00
      3  -0.101874D+01  0.586582D+00  0.828679D+00  0.530860D+00 -0.781564D+00
                46            47            48            49            50 
      1  -0.237144D+01 -0.185845D+01  0.103692D+01 -0.118244D+01 -0.147618D+01
      2  -0.185845D+01 -0.167049D+01  0.118617D+00 -0.147618D+01  0.489540D+01
      3   0.103692D+01  0.118617D+00 -0.189502D+01  0.355836D+00  0.695003D+00
                51            52            53            54            55 
      1   0.355836D+00  0.124153D+01  0.350597D+00 -0.194234D+01 -0.222138D+01
      2   0.695003D+00  0.350597D+00  0.636751D+00 -0.815654D+00 -0.314089D+01
      3  -0.589335D+00 -0.194234D+01 -0.815654D+00 -0.414118D+01  0.119054D-02
                56            57            58            59            60 
      1  -0.314089D+01  0.119054D-02 -0.435617D+01 -0.265748D+01  0.135362D-01
      2  -0.292228D+01 -0.161800D+00 -0.265748D+01 -0.131324D+02  0.413011D-01
      3  -0.161800D+00 -0.453359D+00  0.135362D-01  0.413011D-01 -0.255890D+01
                61            62            63            64            65 
      1  -0.683094D-01  0.311115D-01 -0.100830D+01  0.512377D+00 -0.512075D+00
      2   0.311115D-01  0.221965D+00 -0.311943D+01 -0.512075D+00  0.494377D+00
      3  -0.100830D+01 -0.311943D+01  0.147686D+00 -0.102916D+01 -0.761725D-01
                66            67            68            69            70 
      1  -0.102916D+01 -0.804174D+00  0.370153D+00  0.656514D-01 -0.200720D+01
      2  -0.761725D-01  0.370153D+00  0.625173D+00 -0.101802D+01 -0.207643D+00
      3   0.956652D+00  0.656514D-01 -0.101802D+01 -0.229977D+00  0.718512D+00
                71            72            73            74            75 
      1  -0.207643D+00  0.718512D+00 -0.488107D+00  0.203833D+00  0.111407D+01
      2  -0.151398D+01  0.252311D+00  0.203833D+00 -0.333447D+00  0.135420D+00
      3   0.252311D+00 -0.826581D+01  0.111407D+01  0.135420D+00 -0.898626D+00
                76            77            78            79            80 
      1   0.589691D+00 -0.232392D+00  0.187097D-01  0.207019D+01 -0.205192D+00
      2  -0.232392D+00 -0.745107D+00  0.958237D+00 -0.205192D+00  0.133458D+01
      3   0.187097D-01  0.958237D+00  0.121487D+00 -0.296661D+00 -0.109730D+01
                81            82            83            84            85 
      1  -0.296661D+00 -0.856432D+00 -0.807305D+00 -0.563636D+00 -0.148904D+01
      2  -0.109730D+01 -0.807305D+00 -0.432361D+00  0.279280D-01 -0.470279D-01
      3   0.849886D+01 -0.563636D+00  0.279280D-01 -0.953379D-01 -0.589012D-01
                86            87            88            89            90 
      1  -0.470279D-01 -0.589012D-01 -0.114861D+01  0.107114D+00 -0.193624D+00
      2  -0.779118D+01 -0.112215D+01  0.107114D+00 -0.177437D+01 -0.134142D+01
      3  -0.112215D+01 -0.126997D+01 -0.193624D+00 -0.134142D+01 -0.163620D+00
                91            92            93            94            95 
      1   0.233478D+01  0.179853D+01 -0.177879D+00  0.456389D+01  0.139990D+00
      2   0.179853D+01  0.720184D+00  0.676879D-01  0.139990D+00  0.480807D+01
      3  -0.177879D+00  0.676879D-01 -0.322735D+00 -0.112729D+00  0.673056D-01
                96            97            98            99           100 
      1  -0.112729D+00 -0.341423D+00 -0.101507D+00 -0.578377D+00  0.265140D+00
      2   0.673056D-01 -0.101507D+00 -0.150107D+00  0.566701D+00  0.760531D+00
      3   0.865797D+00 -0.578377D+00  0.566701D+00  0.318382D-01  0.774320D+00
               101           102           103           104           105 
      1   0.760531D+00  0.774320D+00  0.540821D+00  0.317357D+00  0.381013D+00
      2   0.552193D+00  0.611261D+00  0.317357D+00  0.104369D+01  0.763272D+00
      3   0.611261D+00  0.108445D+01  0.381013D+00  0.763272D+00  0.654597D+00
               106           107           108           109           110 
      1   0.159210D+01  0.488195D+00  0.147755D+01  0.316141D+01  0.256731D+01
      2   0.488195D+00  0.230117D+01  0.194999D+01  0.256731D+01  0.312985D+01
      3   0.147755D+01  0.194999D+01  0.606725D+01 -0.112203D+01 -0.859700D+00
               111           112           113           114           115 
      1  -0.112203D+01  0.266806D+01  0.213667D+01 -0.731763D+00 -0.212457D+01
      2  -0.859700D+00  0.213667D+01  0.328552D+01 -0.912234D+00 -0.119899D+01
      3   0.128808D+01 -0.731763D+00 -0.912234D+00  0.105415D+01  0.127710D+01
               116           117           118           119           120 
      1  -0.119899D+01  0.127710D+01  0.755821D+01 -0.230190D+01  0.901836D+00
      2  -0.193925D+01  0.131269D+01 -0.230190D+01  0.187710D+01 -0.419449D+00
      3   0.131269D+01 -0.138453D+01  0.901836D+00 -0.419449D+00  0.118534D+01
               121           122           123           124           125 
      1  -0.421560D+01  0.241336D+01 -0.528272D+00  0.213821D+01 -0.700770D+00
      2   0.241336D+01 -0.183865D+01  0.526572D+00 -0.700770D+00  0.644899D+00
      3  -0.528272D+00  0.526572D+00 -0.692948D+00  0.120579D+01 -0.470688D+00
               126 
      1   0.120579D+01
      2  -0.470688D+00
      3   0.364890D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.127883D+01  0.336415D+00  0.231299D+01 -0.743685D+00  0.677652D+01
      2   0.227390D+01 -0.110798D+01  0.243036D-01 -0.151772D+00  0.735504D+00
      3   0.287284D+01  0.978786D+00  0.911902D-01  0.618278D+01 -0.600113D+01
                 6             7             8             9            10 
      1  -0.100547D+01  0.167474D+01  0.272992D+01 -0.651799D+01 -0.141700D+01
      2  -0.585309D+00 -0.177339D+01  0.863798D+00 -0.517277D+01  0.107213D+01
      3  -0.193146D+01 -0.221260D+01 -0.229382D+01 -0.224005D+01  0.800084D+00
                11            12            13            14            15 
      1   0.644292D+00 -0.665870D+00  0.832613D+00  0.299369D+00 -0.410691D+00
      2  -0.454337D+00  0.338462D+01  0.203170D+01 -0.185273D+01  0.971334D+00
      3  -0.538161D+01  0.478038D+00 -0.194649D+00  0.581240D+00  0.570848D+00
                16            17            18            19            20 
      1  -0.123907D+01  0.452039D+01  0.241925D+00  0.772988D+00  0.768405D+00
      2  -0.273051D+01  0.285766D+00  0.506396D+00 -0.422111D+01 -0.645204D-01
      3  -0.668756D+00  0.968664D+00  0.567718D+00 -0.574896D+01  0.328692D+00
                21            22            23            24            25 
      1   0.371839D+00  0.181982D+01  0.958076D-01  0.935806D+01 -0.246959D+00
      2  -0.593698D+01 -0.637178D+00  0.138097D+01 -0.201052D+01 -0.174913D+02
      3  -0.984859D-01 -0.428920D+00  0.958478D+01 -0.156249D+01  0.207982D+01
                26            27            28            29            30 
      1   0.971263D+01  0.180984D-01 -0.815654D+00 -0.630908D+00  0.285566D+01
      2  -0.146577D+01  0.315983D+01  0.373900D+00  0.253909D+00  0.780501D+01
      3  -0.210408D+01  0.109203D+01 -0.579407D+01 -0.149599D+02  0.336150D-02
                31            32            33            34            35 
      1  -0.220570D+00 -0.565225D+00 -0.399018D+01  0.765272D+00  0.204621D+01
      2   0.862406D+00 -0.275011D+00 -0.996554D+00  0.489917D+01 -0.105079D+01
      3  -0.106753D+02 -0.838593D+01  0.236857D+00  0.126668D+00  0.183147D+01
                36            37            38            39            40 
      1  -0.520610D+00 -0.520651D+00 -0.549745D+00 -0.154055D+01  0.882811D+00
      2  -0.202111D+01 -0.620262D+01  0.173597D+01  0.457699D+01  0.218746D+01
      3   0.168155D+01 -0.123783D+02 -0.331333D+01 -0.909606D+00  0.438451D+01
                41            42            43            44            45 
      1  -0.709871D+00 -0.179642D+01  0.287123D-01  0.308747D+01 -0.188578D+00
      2  -0.225847D+01  0.381191D+01 -0.368208D+01  0.186562D+01 -0.378993D+01
      3  -0.916668D+01  0.204192D+01 -0.868068D+00  0.369047D+01 -0.195131D+01
                46            47            48            49            50 
      1  -0.246728D+01 -0.115759D+01  0.472802D+01 -0.222114D+01 -0.354178D+01
      2   0.806534D-01  0.150739D+01  0.365222D+01  0.370965D+00  0.627161D+00
      3  -0.523518D+01 -0.103356D+02  0.154867D+01  0.199178D+01 -0.185434D+01
                51            52            53            54            55 
      1  -0.308025D+01  0.528543D+01  0.648678D+01  0.774112D+01  0.253657D+00
      2  -0.694822D+00 -0.345774D+01 -0.699986D+00  0.286662D+00  0.221454D+00
      3   0.871962D+00  0.313158D+01  0.109409D+01 -0.447533D+01  0.244635D+00
                56            57            58            59            60 
      1   0.131008D+00 -0.307181D+01 -0.117382D+00  0.888489D+00 -0.111804D+02
      2   0.931311D-01  0.514208D+01 -0.963364D+00 -0.733146D+00  0.473356D+01
      3  -0.522353D+01 -0.154951D+00  0.100803D+02 -0.182949D+02  0.507532D+00
                61            62            63            64            65 
      1  -0.399466D+00  0.981353D+00  0.426174D+00  0.326642D+00 -0.734157D+00
      2   0.224030D+01  0.433782D+01 -0.115918D+01  0.772158D+00 -0.137298D+00
      3  -0.131800D+01  0.581944D+00 -0.436694D+01  0.284823D+00 -0.664103D+00
                66            67            68            69            70 
      1   0.139808D+00 -0.583323D+00 -0.556015D+00 -0.329701D+00  0.240478D+00
      2   0.587634D+00 -0.286158D+00  0.419503D+00 -0.394302D+00 -0.261783D+01
      3  -0.220749D+00  0.114307D+01 -0.196878D+00  0.223311D+00 -0.125411D+00
                71            72            73            74            75 
      1   0.283169D+01  0.970912D+00  0.102844D+01 -0.504790D+00 -0.365445D+00
      2  -0.871101D-01 -0.165361D+01  0.203107D+01  0.324914D+00 -0.590404D+00
      3   0.285498D+00  0.227531D+00  0.510674D+00 -0.748891D+00 -0.109118D+01
                76            77            78            79            80 
      1  -0.387737D+00  0.430795D+00 -0.413011D+00 -0.692125D+00  0.277354D+01
      2  -0.100757D+00  0.139789D+01 -0.134057D+00 -0.482409D+01 -0.910295D+00
      3   0.450301D+00  0.774053D+00 -0.989144D+00 -0.165492D+01 -0.118031D+01
                81            82            83            84            85 
      1   0.775064D+01 -0.985610D+00 -0.834034D-02 -0.364326D+00 -0.259038D+00
      2   0.895721D+01 -0.560956D+00  0.240639D+00  0.586901D+00 -0.303397D+00
      3   0.169388D+01  0.312151D+01  0.129944D+01  0.650662D+00  0.526528D+01
                86            87            88            89            90 
      1  -0.393199D+01 -0.415396D+01 -0.389284D+00 -0.126836D+01 -0.942971D+00
      2  -0.605365D+00 -0.103163D+01 -0.117155D+01 -0.106710D+01 -0.370054D+00
      3   0.914017D+01  0.163994D+01  0.190815D+01  0.190400D+01  0.176345D+01
                91            92            93            94            95 
      1   0.701942D+00  0.453272D+00  0.825377D+00  0.342616D+00  0.803095D+00
      2  -0.453882D+00 -0.449441D+00 -0.144913D+01 -0.353290D+00 -0.535592D+00
      3   0.815470D+01  0.897458D+01 -0.147466D+00  0.120369D+02  0.153466D+02
                96            97            98            99           100 
      1  -0.113709D+01  0.867004D+00  0.977570D+00  0.256183D+00 -0.128485D+01
      2  -0.219376D+01 -0.202961D+01 -0.163741D+01  0.868417D-01 -0.464520D+00
      3   0.297280D+00 -0.578839D+00 -0.927813D+00 -0.923704D-01  0.598213D+00
               101           102           103           104           105 
      1  -0.594309D+00 -0.268764D+01 -0.338282D+00 -0.172940D+01 -0.196114D+01
      2   0.102289D+00  0.400843D+00  0.129157D+00 -0.966772D-01  0.360115D+00
      3   0.790775D+00  0.100553D+01  0.167740D+01  0.461407D+00  0.495968D+00
               106           107           108           109           110 
      1  -0.372955D+01 -0.172321D+01 -0.122606D+02  0.248664D+01  0.187969D+01
      2  -0.202338D+01  0.549311D+00  0.795319D+00  0.592209D+00 -0.289653D+00
      3   0.314985D+01  0.274173D-01  0.295797D+01  0.701589D+01  0.303147D+01
               111           112           113           114           115 
      1  -0.351427D+01  0.170373D+01  0.176479D+01 -0.238632D+01 -0.275898D+01
      2   0.106253D+01 -0.124527D+00 -0.494688D-01  0.834916D+00 -0.650104D+00
      3  -0.225582D+01  0.590006D+01  0.267274D+01 -0.131409D+01 -0.490823D+01
               116           117           118           119           120 
      1  -0.156942D+01  0.254588D+01  0.641914D+00 -0.332409D-01  0.976207D+00
      2   0.389817D+00 -0.751452D+00  0.417241D+01 -0.184721D+01  0.449511D+01
      3  -0.155843D+01  0.224207D+01  0.563690D+01 -0.664919D+01  0.119325D+01
               121           122           123           124           125 
      1  -0.397226D+00  0.676027D-01 -0.125515D+01  0.510055D+00  0.285870D+00
      2  -0.266124D+01  0.184543D+01 -0.267089D+01  0.273535D+01 -0.129031D+01
      3  -0.523674D+01  0.525551D+01 -0.140189D+01  0.193875D+01 -0.231910D+01
               126 
      1   0.387335D+00
      2   0.143931D+01
      3   0.899803D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.166380D+02 -0.719297D+00 -0.116021D+01 -0.850665D+01  0.123726D+02
      2   0.933184D+01 -0.257847D+01 -0.435868D+01  0.423448D+01 -0.174868D+02
      3   0.730614D+01  0.329777D+01  0.551889D+01  0.427217D+01  0.511422D+01
      4  -0.476264D+01  0.662414D+00 -0.188676D+01  0.675991D+01  0.596980D+01
      5   0.444498D+01 -0.193072D+01 -0.367847D+01  0.791591D+00  0.357233D+01
      6  -0.398494D+01  0.228532D+01 -0.287252D+01  0.871623D+00 -0.606171D+01
                 6             7             8             9            10 
      1   0.228001D+01  0.615856D+01  0.179870D+01  0.162173D+02 -0.152686D+01
      2  -0.571645D+01 -0.493407D+01 -0.450379D+01  0.250458D+01  0.414959D+01
      3   0.343643D+01 -0.122449D+01  0.270509D+01 -0.187219D+02 -0.262273D+01
      4   0.306390D+01 -0.336661D+00  0.508781D+01  0.646067D+00  0.947275D+00
      5  -0.895545D+00  0.337376D+01  0.191279D+01 -0.132994D+02 -0.520054D+00
      6   0.821353D+00 -0.132486D+01 -0.103257D+01  0.779559D+01  0.133384D+01
                11            12            13            14            15 
      1   0.151974D+01 -0.116919D+01  0.157020D+01  0.385703D+01  0.767392D+00
      2  -0.792421D+00  0.613621D-01 -0.322638D+00 -0.743735D+01 -0.880493D+00
      3  -0.727322D+00  0.110783D+01 -0.124756D+01  0.358032D+01  0.113101D+00
      4   0.226188D+01  0.441635D+00 -0.659608D+01 -0.268868D+00 -0.110909D+01
      5   0.798975D+00  0.892531D+00 -0.171159D+00 -0.562038D+00  0.889908D+00
      6  -0.177265D+01  0.137587D+00 -0.235782D+01 -0.788511D-01 -0.326089D+01
                16            17            18            19            20 
      1  -0.531399D+01  0.429211D+00  0.613654D+01 -0.557786D+01  0.972539D+01
      2   0.338257D+00 -0.332904D+01  0.999542D+01  0.497816D+00 -0.988332D+01
      3   0.497574D+01  0.289983D+01 -0.161320D+02  0.508004D+01  0.157933D+00
      4  -0.215912D+01 -0.127112D+01  0.898335D+00  0.383851D+01 -0.129512D+02
      5  -0.109188D+01 -0.405055D+00  0.733380D+01 -0.365798D+00 -0.153410D+01
      6   0.365736D+00  0.119921D+01  0.120641D+01 -0.528089D+00  0.158271D+00
                21            22            23            24            25 
      1  -0.820802D+00  0.273890D+00  0.724715D+01 -0.119783D+00  0.200043D+01
      2  -0.161007D+01 -0.447408D+01 -0.190940D+02  0.711025D+00 -0.214497D+01
      3   0.243087D+01  0.420019D+01  0.118469D+02 -0.591243D+00  0.144546D+00
      4  -0.806186D+00 -0.229485D+02 -0.229017D+02  0.390611D+00 -0.284728D+00
      5  -0.717357D+01 -0.163061D+01 -0.493384D+00 -0.164518D+01  0.179948D+01
      6   0.132067D+01 -0.507639D+00 -0.115012D+01 -0.143302D+02 -0.239085D+00
                26            27            28            29            30 
      1  -0.211917D+01 -0.504784D+01  0.422600D+02 -0.743139D+01 -0.421505D+00
      2   0.135972D+01 -0.652294D+01 -0.256408D+02  0.121952D+01  0.100821D+01
      3   0.759449D+00  0.115708D+02 -0.166192D+02  0.621188D+01 -0.586707D+00
      4   0.256473D+01 -0.241531D+01 -0.199319D+02  0.182749D+02  0.908746D+00
      5  -0.169448D+01  0.308183D+01 -0.156693D+01  0.428108D+00  0.144289D+02
      6   0.353536D+01 -0.698447D-01  0.618972D+00 -0.451731D+00 -0.490466D+01
                31            32            33            34            35 
      1   0.407761D+01  0.922925D+01 -0.801884D+00 -0.140540D+01  0.395830D+00
      2  -0.607841D+01 -0.247388D+01  0.274838D+00  0.179541D+01  0.301516D+00
      3   0.200081D+01 -0.675537D+01  0.527046D+00 -0.390014D+00 -0.697346D+00
      4   0.160241D+02 -0.487932D+01 -0.119712D+01  0.140684D+01 -0.146921D+01
      5  -0.742545D+00 -0.144804D+01 -0.361984D+01  0.134443D+02 -0.577559D+01
      6  -0.872917D+00  0.837059D+00  0.813912D+01 -0.199690D+01  0.553897D+01
                36            37            38            39            40 
      1   0.487973D+01  0.139389D+02  0.154751D+02 -0.688673D+01  0.318731D+02
      2  -0.743007D+01 -0.107247D+02 -0.655741D+01  0.634989D+01 -0.166119D+02
      3   0.255034D+01 -0.321422D+01 -0.891772D+01  0.536843D+00 -0.152612D+02
      4  -0.528601D+01  0.182923D+02  0.261873D+01  0.400990D+01 -0.344187D+01
      5  -0.375566D+01 -0.111218D+02  0.369837D+01  0.942699D+01  0.377423D+01
      6   0.114909D+01  0.244322D+01 -0.848864D+00  0.841345D+00 -0.825239D+00
                41            42            43            44            45 
      1  -0.581782D+01  0.297908D+01 -0.184984D+02  0.355605D+01 -0.204559D+00
      2   0.551281D+01  0.845228D-01  0.987244D+01 -0.144110D+01 -0.587653D+01
      3   0.305011D+00 -0.306360D+01  0.862599D+01 -0.211495D+01  0.608109D+01
      4   0.147422D+02 -0.551274D+01  0.661329D+01 -0.688604D+01  0.276227D+01
      5  -0.486839D+01  0.563775D+01  0.901523D+01  0.356044D+01 -0.736079D+01
      6   0.148868D+01  0.334152D+01 -0.548706D+00  0.331455D+01  0.108487D+01
                46            47            48            49            50 
      1   0.116762D+02  0.113000D+01  0.133196D+01  0.174091D+01 -0.170037D+02
      2  -0.113895D+02 -0.574270D+01  0.176072D+01 -0.533219D+01  0.262055D+02
      3  -0.286723D+00  0.461270D+01 -0.309268D+01  0.359127D+01 -0.920181D+01
      4  -0.911060D+01 -0.500872D+01  0.317723D+01  0.651630D+00 -0.457563D+01
      5   0.182777D+01  0.128791D+01  0.127813D+01  0.959531D+00  0.709411D+00
      6   0.466858D+01  0.268257D+01 -0.823143D+01  0.318851D+01  0.480003D+01
                51            52            53            54            55 
      1  -0.100202D+01 -0.681355D-01  0.663765D+00  0.946257D+00  0.110477D+02
      2   0.366874D+01  0.305690D+01  0.402302D+01  0.761208D-01 -0.178912D+01
      3  -0.266672D+01 -0.298877D+01 -0.468679D+01 -0.102238D+01 -0.925859D+01
      4   0.185537D+01  0.444251D+01  0.241943D+01 -0.820753D+01  0.169980D+02
      5  -0.213597D+01  0.103992D+01 -0.301782D+01 -0.382448D+01  0.897470D+00
      6   0.319073D+01 -0.916807D+01 -0.134475D+01 -0.123236D+02  0.541529D+00
                56            57            58            59            60 
      1   0.461566D+01 -0.394938D+00  0.898772D+01 -0.219338D+02 -0.243932D+00
      2   0.338267D+01  0.531099D+00  0.235766D+01  0.423388D+02 -0.315912D+00
      3  -0.799833D+01 -0.136160D+00 -0.113454D+02 -0.204051D+02  0.559844D+00
      4   0.222121D+02  0.567386D+00  0.252102D+02  0.461234D+02  0.711526D+00
      5   0.859149D+00  0.794826D+01  0.104636D+01  0.148065D+01  0.920866D+01
      6   0.644558D+00  0.424249D+01  0.975726D+00  0.807449D+00  0.177345D+02
                61            62            63            64            65 
      1  -0.122970D+00  0.398203D+00 -0.387797D+01  0.819115D+00 -0.116827D+00
      2   0.633365D+00 -0.874884D+00  0.247637D+01 -0.374665D+01  0.892826D-01
      3  -0.510396D+00  0.476680D+00  0.140160D+01  0.292754D+01  0.275449D-01
      4  -0.230240D+00 -0.852292D+00  0.107681D+02 -0.479161D+00  0.128913D+01
      5   0.879299D+01  0.108333D+02 -0.455510D+00 -0.175194D+01 -0.354158D+00
      6   0.365025D+01  0.138410D+02 -0.216587D+00 -0.530625D+00  0.381706D+00
                66            67            68            69            70 
      1  -0.423499D-01  0.204548D-01 -0.366501D+01 -0.153455D-01  0.883735D+00
      2   0.146318D+01  0.686740D+00  0.388724D+00 -0.865483D+00  0.243649D+01
      3  -0.142083D+01 -0.707195D+00  0.327629D+01  0.880829D+00 -0.332022D+01
      4  -0.450827D+00  0.264130D+01 -0.203894D+00 -0.486098D+00  0.824255D+00
      5   0.623482D+01  0.146492D+00 -0.816838D+00 -0.509307D+00  0.508463D+01
      6   0.297319D+00 -0.908561D-01  0.138447D+00  0.616996D+01  0.194307D+00
                71            72            73            74            75 
      1   0.144850D+01 -0.164937D+02 -0.104201D+01  0.258911D+00  0.499245D+01
      2  -0.515095D+00 -0.153258D+02 -0.243433D+01 -0.625284D-01 -0.979853D+00
      3  -0.933401D+00  0.318196D+02  0.347634D+01 -0.196383D+00 -0.401260D+01
      4  -0.555245D+00 -0.324068D+00  0.772024D+00  0.732290D+00 -0.136942D+01
      5   0.348365D+00 -0.702625D+01  0.168242D+01 -0.219147D+00  0.391378D+01
      6   0.434572D+01 -0.283825D+01 -0.132777D+01 -0.939364D+00  0.799469D+00
                76            77            78            79            80 
      1   0.133511D+01 -0.501753D+01  0.142234D+01  0.698289D+01  0.287198D+01
      2  -0.742919D+00  0.260421D+01 -0.121765D+01 -0.233178D+01 -0.637394D+00
      3  -0.592193D+00  0.241332D+01 -0.204684D+00 -0.465111D+01 -0.223459D+01
      4   0.201868D+00 -0.117593D+01  0.230851D+01 -0.276725D+01  0.260664D+01
      5  -0.117744D-01  0.208152D+01  0.345237D+00  0.437266D+01 -0.290317D+01
      6  -0.398366D-01 -0.132002D+01  0.551369D+01  0.201250D+00  0.666923D+01
                81            82            83            84            85 
      1  -0.212988D+02 -0.141859D+01 -0.385207D+01 -0.163504D+01 -0.495754D+01
      2  -0.106752D+02  0.347500D+01  0.322814D+01  0.118635D+01  0.326764D+01
      3   0.319740D+02 -0.205641D+01  0.623931D+00  0.448693D+00  0.168990D+01
      4  -0.134885D+01 -0.967024D+00  0.323165D+01  0.112120D+01  0.508187D+01
      5   0.178189D+02 -0.113472D+01  0.368872D+00  0.892202D+00 -0.465075D-01
      6  -0.125324D+02  0.141305D+01  0.116284D+00  0.357020D+00  0.293878D+00
                86            87            88            89            90 
      1  -0.180792D+02 -0.231109D+01 -0.302965D+01 -0.353125D+01 -0.556471D+01
      2   0.305065D+02  0.463738D+01  0.217349D+01  0.552696D+01  0.311113D+01
      3  -0.124273D+02 -0.232629D+01  0.856157D+00 -0.199572D+01  0.245358D+01
      4  -0.166859D+02 -0.210208D+01  0.168046D+01 -0.417976D+01 -0.257251D+01
      5  -0.250906D+01 -0.256804D+01  0.536172D+00 -0.321599D+01 -0.707991D+00
      6   0.356371D+01  0.552673D+01  0.256491D+00  0.630308D+01  0.257009D+01
                91            92            93            94            95 
      1  -0.113457D+02 -0.282664D+01  0.202260D+00 -0.126159D+02 -0.667094D+01
      2   0.963514D+01  0.451816D+00  0.876782D-02  0.683165D+01  0.106809D+02
      3   0.171060D+01  0.237483D+01 -0.211028D+00  0.578421D+01 -0.400995D+01
      4  -0.399079D+00 -0.700021D+00 -0.351621D+00  0.742358D+01 -0.162440D+02
      5   0.902551D+00  0.506001D+00 -0.175915D+01  0.110634D+01  0.371610D+00
      6  -0.261648D+00 -0.385313D-01 -0.163931D+01 -0.209849D-01  0.282921D+00
                96            97            98            99           100 
      1   0.337250D+00  0.948579D+00  0.278046D+00 -0.112470D+01 -0.780627D+00
      2  -0.286259D+00 -0.671544D+00 -0.375145D+00  0.330930D+00  0.763102D+00
      3  -0.509906D-01 -0.277035D+00  0.970995D-01  0.793768D+00  0.175247D-01
      4  -0.338589D+00 -0.391573D+00  0.203524D+00 -0.234306D+01  0.219067D+01
      5  -0.392370D+01  0.211439D+01 -0.211604D+01  0.100447D+00  0.220449D+01
      6   0.182553D+01 -0.156835D+01  0.265838D+01 -0.139640D+00  0.261987D+01
               101           102           103           104           105 
      1  -0.870816D+00 -0.601062D+00 -0.152392D+00 -0.298048D+01 -0.172048D+01
      2   0.157114D+01  0.953632D-01  0.560505D+00  0.345528D+01  0.245038D+01
      3  -0.700321D+00  0.505698D+00 -0.408113D+00 -0.474801D+00 -0.729896D+00
      4   0.393412D+01  0.284439D+01  0.345423D+01  0.223048D+01  0.204460D+01
      5   0.161285D+01  0.396161D+01  0.564833D+00  0.141477D+01  0.133210D+01
      6   0.260367D+01  0.479889D+01  0.193953D+01  0.331605D+01  0.571679D+01
               106           107           108           109           110 
      1  -0.113388D+00 -0.552478D+01 -0.902432D+01  0.105810D+01 -0.320417D+01
      2  -0.114737D+01  0.440809D+01 -0.306967D+01  0.556804D+01  0.101016D+02
      3   0.126075D+01  0.111669D+01  0.120940D+02 -0.662614D+01 -0.689742D+01
      4   0.459179D+01  0.412941D+01  0.545649D+01  0.132506D+02  0.139297D+02
      5   0.405286D+01  0.271802D+01  0.747047D+01 -0.360564D+01 -0.279407D+01
      6   0.568991D+01  0.923854D+01  0.213470D+02 -0.603906D+01 -0.529263D+01
               111           112           113           114           115 
      1  -0.293212D-01 -0.188320D+01 -0.527178D+01  0.140068D+01  0.942888D+00
      2  -0.238053D+01  0.697883D+01  0.125405D+02 -0.382028D+01 -0.273662D+01
      3   0.240985D+01 -0.509563D+01 -0.726867D+01  0.241961D+01  0.179374D+01
      4  -0.524883D+01  0.117158D+02  0.107418D+02 -0.389222D+01 -0.712049D+01
      5   0.381637D+01 -0.129894D+01 -0.246395D+01  0.168585D+01  0.387949D+01
      6   0.589483D+01 -0.423191D+01 -0.579560D+01  0.520724D+01  0.622406D+01
               116           117           118           119           120 
      1   0.313134D+01 -0.242655D+01  0.443962D+02 -0.139263D+02  0.579796D+01
      2  -0.539134D+01  0.217649D+01 -0.211287D+02  0.568404D+01 -0.271754D+01
      3   0.226001D+01  0.250062D+00 -0.232675D+02  0.824226D+01 -0.308042D+01
      4  -0.606305D+01  0.576608D+01 -0.208060D+02  0.132565D+02 -0.314103D+01
      5   0.311835D+01 -0.328782D+01  0.747985D+01 -0.291222D+01  0.729982D+01
      6   0.754939D+01 -0.626171D+01 -0.966922D+00  0.471391D+00 -0.104171D+01
               121           122           123           124           125 
      1  -0.216520D+02  0.112386D+02 -0.284942D+01  0.110531D+02 -0.367364D+01
      2   0.842193D+01 -0.274985D+01  0.103006D+01 -0.592174D+01  0.157128D+01
      3   0.132300D+02 -0.848872D+01  0.181936D+01 -0.513140D+01  0.210237D+01
      4   0.189719D+02 -0.130395D+02  0.363602D+01 -0.626908D+01  0.426517D+01
      5  -0.448784D+01  0.353140D+01 -0.380191D+01  0.873607D+01 -0.353015D+01
      6   0.105054D+01 -0.101222D+01  0.188614D+01 -0.190305D+01  0.192736D+01
               126 
      1   0.522851D+01
      2  -0.342555D+01
      3  -0.180296D+01
      4  -0.379996D+01
      5   0.328513D+01
      6  -0.955184D+00
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:09 2021, MaxMem=  5368709120 cpu:            3879.3 elap:             485.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30579 -19.28895 -19.25170 -14.47119 -10.43517
 Alpha  occ. eigenvalues --  -10.36615 -10.36151  -1.19931  -1.13739  -1.11581
 Alpha  occ. eigenvalues --   -1.01572  -0.85550  -0.75390  -0.69490  -0.66233
 Alpha  occ. eigenvalues --   -0.62083  -0.59000  -0.57794  -0.55741  -0.54217
 Alpha  occ. eigenvalues --   -0.52790  -0.48677  -0.47002  -0.45218  -0.40849
 Alpha  occ. eigenvalues --   -0.39448  -0.38685  -0.35473
 Alpha virt. eigenvalues --    0.06118   0.07441   0.09262   0.10771   0.11068
 Alpha virt. eigenvalues --    0.13342   0.15333   0.15417   0.16533   0.16885
 Alpha virt. eigenvalues --    0.18737   0.19225   0.20686   0.21914   0.22158
 Alpha virt. eigenvalues --    0.22853   0.23050   0.24116   0.24659   0.25817
 Alpha virt. eigenvalues --    0.28052   0.28416   0.29380   0.30218   0.31305
 Alpha virt. eigenvalues --    0.32796   0.33663   0.34596   0.34999   0.36495
 Alpha virt. eigenvalues --    0.36915   0.37850   0.38059   0.38691   0.40493
 Alpha virt. eigenvalues --    0.41043   0.42980   0.43349   0.43727   0.44259
 Alpha virt. eigenvalues --    0.45733   0.45844   0.46686   0.48634   0.49461
 Alpha virt. eigenvalues --    0.49907   0.51237   0.52398   0.53057   0.53729
 Alpha virt. eigenvalues --    0.54421   0.54900   0.55470   0.56735   0.57601
 Alpha virt. eigenvalues --    0.58355   0.59044   0.59198   0.61259   0.61969
 Alpha virt. eigenvalues --    0.62377   0.64000   0.64955   0.66046   0.66878
 Alpha virt. eigenvalues --    0.67626   0.70009   0.70545   0.72218   0.72760
 Alpha virt. eigenvalues --    0.73066   0.75252   0.75485   0.77043   0.77923
 Alpha virt. eigenvalues --    0.78816   0.82055   0.82229   0.82712   0.83469
 Alpha virt. eigenvalues --    0.85194   0.86887   0.88311   0.91215   0.95390
 Alpha virt. eigenvalues --    0.97174   0.99237   1.01979   1.03741   1.07552
 Alpha virt. eigenvalues --    1.09424   1.10412   1.11715   1.13396   1.16571
 Alpha virt. eigenvalues --    1.18486   1.20417   1.21620   1.24575   1.27095
 Alpha virt. eigenvalues --    1.29237   1.30551   1.35675   1.37707   1.45495
 Alpha virt. eigenvalues --    1.48792   1.53795   1.56443   1.58622   1.60024
 Alpha virt. eigenvalues --    1.60831   1.62319   1.65673   1.68580   1.72917
 Alpha virt. eigenvalues --    1.74050   1.78647   1.79416   1.83988   1.87050
 Alpha virt. eigenvalues --    1.89193   1.90730   1.91964   1.94014   1.94680
 Alpha virt. eigenvalues --    1.98207   1.99869   2.02368   2.02701   2.05545
 Alpha virt. eigenvalues --    2.06877   2.07756   2.15335   2.15822   2.16522
 Alpha virt. eigenvalues --    2.18046   2.19728   2.23151   2.25080   2.27098
 Alpha virt. eigenvalues --    2.28169   2.32585   2.34735   2.36868   2.39193
 Alpha virt. eigenvalues --    2.43147   2.46199   2.48437   2.52596   2.54854
 Alpha virt. eigenvalues --    2.62789   2.64979   2.69111   2.79687   2.91560
 Alpha virt. eigenvalues --    2.94772   2.95787   2.96940   3.02820   3.04871
 Alpha virt. eigenvalues --    3.06811   3.12642   3.12925   3.14999   3.17326
 Alpha virt. eigenvalues --    3.24188   3.25081   3.28263   3.35050   3.46830
 Alpha virt. eigenvalues --    3.53882   3.59513   3.64170   3.71264   3.91502
 Alpha virt. eigenvalues --    4.01315   4.04062
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.309736   0.306764  -0.074353   0.001514   0.174187  -0.003387
     2  C    0.306764   5.742813  -0.210215  -0.015149  -0.110036   0.008659
     3  C   -0.074353  -0.210215   5.299878   0.047582   0.032589  -0.176698
     4  O    0.001514  -0.015149   0.047582   8.159373   0.001113   0.005502
     5  O    0.174187  -0.110036   0.032589   0.001113   8.142648   0.002304
     6  N   -0.003387   0.008659  -0.176698   0.005502   0.002304   7.402033
     7  O   -0.021648  -0.004412   0.246489   0.014594   0.009708   0.015469
     8  H    0.003670   0.366935  -0.039028   0.011614  -0.040204   0.018181
     9  H    0.333689   0.045160   0.020144  -0.005873  -0.069848  -0.002422
    10  H    0.368993   0.054980  -0.050690   0.005841  -0.045520  -0.000020
    11  H    0.004639  -0.041106   0.140774   0.205600   0.001058  -0.045703
    12  H   -0.018170   0.047853   0.034861  -0.008932  -0.002601   0.145050
    13  H   -0.015430   0.117420   0.029481  -0.000171   0.016908  -0.008903
    14  H    0.011085   0.037633  -0.003233  -0.000141   0.229444   0.002088
               7          8          9         10         11         12
     1  C   -0.021648   0.003670   0.333689   0.368993   0.004639  -0.018170
     2  C   -0.004412   0.366935   0.045160   0.054980  -0.041106   0.047853
     3  C    0.246489  -0.039028   0.020144  -0.050690   0.140774   0.034861
     4  O    0.014594   0.011614  -0.005873   0.005841   0.205600  -0.008932
     5  O    0.009708  -0.040204  -0.069848  -0.045520   0.001058  -0.002601
     6  N    0.015469   0.018181  -0.002422  -0.000020  -0.045703   0.145050
     7  O    8.281543  -0.002939  -0.003534   0.017550  -0.021167  -0.005276
     8  H   -0.002939   0.643530   0.018359   0.005586  -0.008836   0.010877
     9  H   -0.003534   0.018359   0.654224   0.036152   0.000111   0.003340
    10  H    0.017550   0.005586   0.036152   0.644575  -0.000745   0.000600
    11  H   -0.021167  -0.008836   0.000111  -0.000745   0.502082  -0.022805
    12  H   -0.005276   0.010877   0.003340   0.000600  -0.022805   0.738691
    13  H   -0.001544  -0.022782  -0.001136  -0.000231   0.009862  -0.058289
    14  H   -0.000465   0.002080   0.009332  -0.009990   0.000036   0.000078
              13         14
     1  C   -0.015430   0.011085
     2  C    0.117420   0.037633
     3  C    0.029481  -0.003233
     4  O   -0.000171  -0.000141
     5  O    0.016908   0.229444
     6  N   -0.008903   0.002088
     7  O   -0.001544  -0.000465
     8  H   -0.022782   0.002080
     9  H   -0.001136   0.009332
    10  H   -0.000231  -0.009990
    11  H    0.009862   0.000036
    12  H   -0.058289   0.000078
    13  H    0.790254  -0.002483
    14  H   -0.002483   0.573770
 Mulliken charges:
               1
     1  C    0.618711
     2  C   -0.347298
     3  C    0.702418
     4  O   -0.422466
     5  O   -0.341750
     6  N   -0.362151
     7  O   -0.524369
     8  H    0.032956
     9  H   -0.037698
    10  H   -0.027082
    11  H    0.276199
    12  H    0.134721
    13  H    0.147044
    14  H    0.150766
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.553930
     2  C   -0.314342
     3  C    0.702418
     4  O   -0.146267
     5  O   -0.190984
     6  N   -0.080386
     7  O   -0.524369
 Electronic spatial extent (au):  <R**2>=            824.7087
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.0764    Y=              2.0110    Z=              0.6494  Tot=              4.5916
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -46.3556   YY=            -42.1479   ZZ=            -39.3083
   XY=             -6.4811   XZ=              2.7306   YZ=             -0.1359
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -3.7517   YY=              0.4560   ZZ=              3.2956
   XY=             -6.4811   XZ=              2.7306   YZ=             -0.1359
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             33.6038  YYY=             12.5428  ZZZ=              0.8867  XYY=             14.4141
  XXY=             -5.3666  XXZ=              5.2001  XZZ=              0.5870  YZZ=              2.5606
  YYZ=              0.9975  XYZ=             -1.9293
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -602.7799 YYYY=           -288.6037 ZZZZ=            -62.1159 XXXY=            -52.0042
 XXXZ=             20.6104 YYYX=            -11.0706 YYYZ=              1.3985 ZZZX=              1.5975
 ZZZY=              2.1618 XXYY=           -142.6080 XXZZ=           -119.7110 YYZZ=            -55.1989
 XXYZ=             -5.6033 YYXZ=             -1.3647 ZZXY=              2.2426
 N-N= 3.225312131934D+02 E-N=-1.578240953606D+03  KE= 3.948461397876D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:09 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.59951754D+00 7.94022650D-01 2.48180091D-01
 Polarizability= 6.09590844D+01-3.50372554D-01 5.94450683D+01
                -5.67215220D-01-3.40345930D-01 4.34226324D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 3      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5      0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.3132    0.3137       -0.0837   -0.0835
 2     -0.3132   -0.3137        0.0922    0.0921       -0.7044   -0.7033
 3      0.0837    0.0835        8.8351    8.8339       -0.0925   -0.0921
 4     -0.0922   -0.0921       -0.0000    0.0000        0.0834    0.0835
 5     -8.1307   -8.1306       -0.0834   -0.0835        0.3135    0.3137
 6      0.0925    0.0921       -0.3135   -0.3137        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.9411   -0.9411       -0.2505   -0.2505
 2     -0.2763   -0.2763       -0.0000    0.0000       -0.2505   -0.2505
 3     -0.2763   -0.2763       -0.9411   -0.9411        0.0000    0.0000
 4     -0.9411   -0.9411        0.2763    0.2763       -2.1098   -2.1098
 5      0.2505    0.2505       26.5017   26.5017       -0.2763   -0.2763
 6    -24.3918  -24.3918       -0.2505   -0.2505        0.9411    0.9411
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1433    0.0000       -1.5969   -1.2548        0.0446    0.3340
 2      1.2583    1.2548       -0.4746   -0.3684        2.5106    2.8131
 3     -0.3733   -0.3340      -35.2817  -35.3356        0.5547    0.3684
 4      0.1073    0.3684       -0.0325    0.0000       -0.2521   -0.3340
 5     32.5939   32.5225        0.4435    0.3340       -1.0396   -1.2548
 6     -0.4394   -0.3684        1.0421    1.2548       -0.0319    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0517    0.0000        4.3063    4.3269       -0.7407   -0.6134
 2     -4.3937   -4.3269       16.2974   16.1078        0.4844    0.6818
 3      0.4369    0.6134        4.7232    4.7678      -16.4967  -16.1078
 4    -16.1669  -16.1078        0.0079    0.0000        0.5621    0.6134
 5     -5.3061   -5.4496       -0.8951   -0.6134        4.2055    4.3269
 6     16.0720   16.1078       -4.3408   -4.3269        0.1198    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -8.6044   -8.6789        5.3664    5.3382        1.2116    1.0174
 2    -32.2520  -32.3435        5.3661    5.2664        1.0190    1.0174
 3    -32.1728  -32.3435        5.4641    5.3382        1.0509    0.8194
 4      0.1140    0.0718       23.8877   23.6646       -0.9380   -0.9567
 5     -0.5278   -0.1980       10.3284   10.3392      -24.4307  -23.6646
 6     -9.2686   -9.3825       -0.1686    0.1980       -0.3790   -0.0718
 Full mass-weighted force constant matrix:
 Low frequencies ---   -3.1714   -0.0004    0.0003    0.0009    1.8975    3.7422
 Low frequencies ---   68.2486  116.9717  200.2556
 Diagonal vibrational polarizability:
       31.4846613      37.2093199      65.9170475
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     68.2485               116.9716               200.2556
 Red. masses --      4.4028                 3.3953                 4.3737
 Frc consts  --      0.0121                 0.0274                 0.1033
 IR Inten    --      1.4082                11.8872                23.7884
 RamAct Fr= 1--      0.3494                 0.1079                 0.5755
  Dep-P Fr= 1--      0.7369                 0.6995                 0.7084
  Dep-U Fr= 1--      0.8485                 0.8232                 0.8293
 Alpha2 Fr= 1--      0.0001                 0.0001                 0.0004
 Beta2  Fr= 1--      0.0494                 0.0148                 0.0795
 AlphaG Fr= 1--     -0.0008                -0.0002                 0.0011
 Gamma2 Fr= 1--      0.1834                 0.2101                 0.1135
 Delta2 Fr= 1--      0.1421                 0.1476                 0.0090
 Raman1 Fr= 1--       1.398                  0.432                  2.302
 ROA1   Fr= 1--      22.153                 24.894                 11.181
 CID1   Fr= 1--      15.850                 57.677                  4.857
 Raman2 Fr= 1--       0.593                  0.178                  0.955
 ROA2   Fr= 1--       3.265                  3.862                  2.652
 CID2   Fr= 1--       5.507                 21.742                  2.778
 Raman3 Fr= 1--       1.186                  0.355                  1.909
 ROA3   Fr= 1--      22.153                 24.894                 11.181
 CID3   Fr= 1--      18.679                 70.066                  5.857
 RC180  Fr= 1--       0.697                  0.646                  0.659
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.05   0.09    -0.01  -0.12  -0.21    -0.14  -0.01  -0.14
     2   6    -0.00  -0.02  -0.07    -0.02  -0.06  -0.12    -0.01   0.17  -0.12
     3   6    -0.00  -0.01  -0.02    -0.02   0.00   0.01     0.06   0.05  -0.02
     4   8     0.06  -0.02   0.31     0.03   0.04   0.04    -0.07  -0.09   0.05
     5   8    -0.00  -0.01   0.12    -0.01   0.19   0.20     0.01  -0.21   0.13
     6   7     0.00   0.02  -0.22     0.07  -0.08  -0.05    -0.06   0.14  -0.02
     7   8    -0.03  -0.01  -0.23    -0.05   0.01   0.10     0.25   0.01   0.09
     8   1     0.03  -0.17  -0.06    -0.11   0.00  -0.13    -0.04   0.24  -0.12
     9   1    -0.10   0.18   0.09    -0.21  -0.49  -0.23    -0.29  -0.15  -0.15
    10   1    -0.02   0.01   0.20     0.19  -0.03  -0.56    -0.28   0.07  -0.28
    11   1     0.09  -0.03   0.30     0.06   0.02  -0.01    -0.21  -0.01   0.01
    12   1     0.30   0.14  -0.31     0.06  -0.16  -0.04    -0.04   0.10  -0.02
    13   1    -0.22   0.05  -0.48     0.14  -0.13  -0.00    -0.10   0.22  -0.01
    14   1    -0.03   0.01   0.22     0.01   0.17   0.11    -0.18  -0.49  -0.01
                      4                      5                      6
                      A                      A                      A
 Frequencies --    244.2219               284.8145               321.5384
 Red. masses --      1.1023                 1.1525                 4.5292
 Frc consts  --      0.0387                 0.0551                 0.2759
 IR Inten    --    112.0380                22.5138                 3.2192
 RamAct Fr= 1--      1.0494                 0.4527                 0.1849
  Dep-P Fr= 1--      0.7388                 0.6817                 0.4111
  Dep-U Fr= 1--      0.8498                 0.8107                 0.5827
 Alpha2 Fr= 1--      0.0002                 0.0005                 0.0013
 Beta2  Fr= 1--      0.1486                 0.0612                 0.0180
 AlphaG Fr= 1--     -0.0009                 0.0022                -0.0023
 Gamma2 Fr= 1--     -0.0601                -0.0853                 0.0100
 Delta2 Fr= 1--      0.0379                -0.0515                 0.0052
 Raman1 Fr= 1--       4.198                  1.811                  0.740
 ROA1   Fr= 1--      -4.562                 -9.837                  1.123
 CID1   Fr= 1--      -1.087                 -5.432                  1.518
 Raman2 Fr= 1--       1.784                  0.734                  0.216
 ROA2   Fr= 1--      -1.746                 -1.636                  0.197
 CID2   Fr= 1--      -0.979                 -2.229                  0.916
 Raman3 Fr= 1--       3.567                  1.468                  0.431
 ROA3   Fr= 1--      -4.562                 -9.837                  1.123
 CID3   Fr= 1--      -1.279                 -6.701                  2.605
 RC180  Fr= 1--       0.700                  0.621                  0.165
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01  -0.02     0.01  -0.01  -0.03    -0.11  -0.05   0.07
     2   6     0.00   0.01  -0.02    -0.00   0.01   0.02    -0.03   0.01   0.08
     3   6     0.01   0.01  -0.01    -0.01  -0.01   0.01     0.01   0.04   0.03
     4   8     0.00  -0.00   0.02    -0.00   0.00  -0.06    -0.15  -0.08  -0.02
     5   8    -0.01  -0.04  -0.05     0.02  -0.01  -0.00    -0.22   0.09  -0.05
     6   7    -0.00   0.00   0.01    -0.00   0.00   0.06     0.33   0.00  -0.02
     7   8     0.02   0.00   0.01    -0.01  -0.01   0.02     0.16   0.01  -0.05
     8   1     0.00   0.03  -0.02    -0.04   0.03   0.02    -0.04  -0.08   0.08
     9   1    -0.02   0.02  -0.02     0.01  -0.06  -0.03    -0.05  -0.04   0.08
    10   1    -0.03  -0.02   0.00    -0.01   0.01  -0.06    -0.08  -0.05   0.08
    11   1    -0.01   0.00  -0.01     0.08  -0.02   0.16    -0.32  -0.01   0.05
    12   1    -0.10  -0.03   0.04     0.65   0.02  -0.12     0.53   0.00  -0.07
    13   1     0.07  -0.01   0.09    -0.51   0.22  -0.41     0.40  -0.25  -0.16
    14   1     0.05   0.49   0.85     0.01   0.07   0.15    -0.09   0.21  -0.09
                      7                      8                      9
                      A                      A                      A
 Frequencies --    371.7136               428.1816               526.8821
 Red. masses --      4.4960                 2.8297                 5.8886
 Frc consts  --      0.3660                 0.3057                 0.9631
 IR Inten    --     11.1481                 9.8348                 0.7164
 RamAct Fr= 1--      2.6125                 0.4246                 3.0537
  Dep-P Fr= 1--      0.1511                 0.4816                 0.7213
  Dep-U Fr= 1--      0.2626                 0.6501                 0.8381
 Alpha2 Fr= 1--      0.0403                 0.0023                 0.0015
 Beta2  Fr= 1--      0.1143                 0.0460                 0.4265
 AlphaG Fr= 1--      0.0076                -0.0040                -0.0079
 Gamma2 Fr= 1--     -0.1735                -0.2969                 0.0133
 Delta2 Fr= 1--     -0.1049                -0.1674                 0.0773
 Raman1 Fr= 1--      10.450                  1.698                 12.215
 ROA1   Fr= 1--     -20.008                -33.857                  3.752
 CID1   Fr= 1--      -1.915                -19.935                  0.307
 Raman2 Fr= 1--       1.372                  0.552                  5.118
 ROA2   Fr= 1--      -3.324                 -5.785                 -0.299
 CID2   Fr= 1--      -2.423                -10.479                 -0.058
 Raman3 Fr= 1--       2.744                  1.104                 10.237
 ROA3   Fr= 1--     -20.008                -33.857                  3.752
 CID3   Fr= 1--      -7.292                -30.664                  0.367
 RC180  Fr= 1--      -0.475                  0.300                  0.676
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.17   0.03   0.07     0.00  -0.17   0.01     0.11  -0.12   0.07
     2   6    -0.00  -0.05  -0.14     0.00  -0.02   0.21    -0.01  -0.16  -0.07
     3   6     0.08  -0.02  -0.11     0.05   0.02   0.09    -0.04   0.21  -0.05
     4   8     0.26   0.09  -0.00     0.09   0.06  -0.03    -0.22   0.12   0.05
     5   8    -0.24   0.05  -0.03    -0.10   0.01  -0.02     0.07   0.01  -0.01
     6   7    -0.07  -0.10   0.10    -0.13   0.07  -0.09    -0.16  -0.27  -0.00
     7   8     0.12  -0.03   0.06     0.09   0.01  -0.07     0.25   0.18  -0.02
     8   1     0.16   0.02  -0.12    -0.01  -0.10   0.20     0.05  -0.24  -0.06
     9   1    -0.24   0.28   0.06     0.12  -0.56   0.02     0.12   0.04   0.07
    10   1    -0.14  -0.04   0.28    -0.05  -0.04  -0.35     0.26  -0.18   0.22
    11   1     0.47  -0.01   0.04     0.16   0.03  -0.11    -0.25   0.15   0.14
    12   1     0.07  -0.29   0.08    -0.27   0.40  -0.08    -0.01  -0.33  -0.04
    13   1    -0.22   0.10   0.10    -0.14   0.01  -0.16    -0.40   0.01  -0.05
    14   1    -0.18   0.03  -0.22     0.03   0.15  -0.03     0.14   0.07  -0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --    614.1270               737.6392               853.8998
 Red. masses --      3.5274                 6.8628                 1.5415
 Frc consts  --      0.7838                 2.2001                 0.6622
 IR Inten    --     20.9959                 9.5910                85.6708
 RamAct Fr= 1--      1.0447                 4.2189                 3.5240
  Dep-P Fr= 1--      0.2411                 0.0603                 0.1392
  Dep-U Fr= 1--      0.3885                 0.1138                 0.2443
 Alpha2 Fr= 1--      0.0127                 0.0813                 0.0560
 Beta2  Fr= 1--      0.0677                 0.0800                 0.1435
 AlphaG Fr= 1--      0.0111                 0.0242                -0.1039
 Gamma2 Fr= 1--      0.5636                -0.0984                -0.6374
 Delta2 Fr= 1--      0.3015                 0.0533                -0.3715
 Raman1 Fr= 1--       4.179                 16.875                 14.096
 ROA1   Fr= 1--      63.755                 -7.737                -73.078
 CID1   Fr= 1--      15.256                 -0.458                 -5.184
 Raman2 Fr= 1--       0.812                  0.960                  1.722
 ROA2   Fr= 1--      11.115                 -2.787                -12.325
 CID2   Fr= 1--      13.691                 -2.902                 -7.157
 Raman3 Fr= 1--       1.624                  1.921                  3.444
 ROA3   Fr= 1--      63.755                 -7.737                -73.078
 CID3   Fr= 1--      39.266                 -4.028                -21.219
 RC180  Fr= 1--      -0.223                 -0.772                 -0.511
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.15  -0.10    -0.03   0.05  -0.07     0.04  -0.09   0.02
     2   6    -0.19  -0.03   0.04     0.10  -0.01  -0.07     0.02  -0.02  -0.09
     3   6    -0.06  -0.04   0.25     0.34   0.11   0.36    -0.01  -0.01   0.06
     4   8     0.03   0.13  -0.07     0.06  -0.25  -0.10    -0.03   0.02  -0.05
     5   8     0.08  -0.02   0.02    -0.08  -0.01   0.02    -0.02  -0.00   0.01
     6   7     0.01  -0.07  -0.01    -0.06  -0.13  -0.02    -0.03   0.12  -0.02
     7   8     0.12  -0.09  -0.10    -0.14   0.25  -0.08     0.00  -0.03  -0.00
     8   1    -0.63  -0.06  -0.02    -0.32  -0.11  -0.11    -0.06  -0.03  -0.09
     9   1    -0.09   0.28  -0.10    -0.18   0.23  -0.07    -0.01   0.05   0.02
    10   1    -0.02   0.10   0.05    -0.07  -0.00   0.10     0.10  -0.14   0.15
    11   1     0.28   0.02   0.00    -0.42  -0.00   0.10     0.16  -0.03   0.86
    12   1     0.03  -0.16  -0.00    -0.08  -0.22  -0.00     0.00  -0.14   0.01
    13   1     0.20  -0.28   0.04    -0.18   0.12   0.06     0.19   0.05   0.19
    14   1    -0.12  -0.18   0.16    -0.09  -0.02   0.01     0.11   0.11  -0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    860.7673               888.2992               965.1051
 Red. masses --      2.0260                 1.6960                 1.4519
 Frc consts  --      0.8844                 0.7885                 0.7968
 IR Inten    --     20.3436                71.5909                56.8199
 RamAct Fr= 1--      5.3514                 1.7980                 0.3365
  Dep-P Fr= 1--      0.0483                 0.3934                 0.7372
  Dep-U Fr= 1--      0.0922                 0.5647                 0.8487
 Alpha2 Fr= 1--      0.1061                 0.0136                 0.0001
 Beta2  Fr= 1--      0.0822                 0.1692                 0.0476
 AlphaG Fr= 1--      0.0722                 0.0264                 0.0013
 Gamma2 Fr= 1--     -0.2390                 0.3976                 0.3485
 Delta2 Fr= 1--     -0.2121                 0.2520                 0.2379
 Raman1 Fr= 1--      21.406                  7.192                  1.346
 ROA1   Fr= 1--     -29.737                 46.232                 41.073
 CID1   Fr= 1--      -1.389                  6.428                 30.515
 Raman2 Fr= 1--       0.987                  2.031                  0.571
 ROA2   Fr= 1--      -4.040                  7.526                  6.462
 CID2   Fr= 1--      -4.094                  3.706                 11.313
 Raman3 Fr= 1--       1.973                  4.061                  1.142
 ROA3   Fr= 1--     -29.737                 46.232                 41.073
 CID3   Fr= 1--     -15.068                 11.384                 35.955
 RC180  Fr= 1--      -0.816                  0.129                  0.697
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.07   0.01    -0.03   0.10  -0.01     0.01  -0.08  -0.06
     2   6    -0.12  -0.03   0.11     0.09   0.05   0.05    -0.09  -0.01   0.05
     3   6     0.04   0.04  -0.15    -0.02  -0.01  -0.00    -0.01   0.02  -0.07
     4   8     0.07  -0.07  -0.02    -0.04   0.02  -0.02     0.04  -0.04  -0.00
     5   8     0.05   0.00  -0.01    -0.02  -0.00  -0.01     0.01   0.01   0.02
     6   7    -0.06  -0.02  -0.02     0.07  -0.14  -0.05     0.06  -0.01   0.01
     7   8    -0.00   0.08   0.04     0.00  -0.02   0.01     0.00   0.03   0.02
     8   1    -0.04  -0.07   0.12     0.19  -0.01   0.06    -0.34   0.23   0.01
     9   1     0.08  -0.15   0.01     0.00  -0.12  -0.01    -0.06   0.37  -0.07
    10   1    -0.07   0.13  -0.18    -0.16   0.19  -0.23     0.16  -0.25   0.36
    11   1    -0.02  -0.01   0.59     0.16  -0.05   0.59     0.04  -0.03   0.14
    12   1     0.22  -0.12  -0.08    -0.45   0.21   0.05    -0.33   0.48   0.06
    13   1     0.30  -0.53  -0.03    -0.22   0.28  -0.01    -0.18   0.13  -0.14
    14   1    -0.08  -0.10   0.08    -0.11  -0.08   0.07     0.03   0.01  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --   1048.8272              1090.8141              1112.7915
 Red. masses --      4.0101                 2.2742                 2.1750
 Frc consts  --      2.5991                 1.5943                 1.5869
 IR Inten    --    108.1381                28.2020                42.6417
 RamAct Fr= 1--      4.3762                 2.1579                 2.1023
  Dep-P Fr= 1--      0.3428                 0.3866                 0.7498
  Dep-U Fr= 1--      0.5105                 0.5577                 0.8570
 Alpha2 Fr= 1--      0.0393                 0.0168                 0.0000
 Beta2  Fr= 1--      0.3724                 0.2006                 0.3003
 AlphaG Fr= 1--      0.0391                -0.0181                -0.0000
 Gamma2 Fr= 1--     -0.1958                 0.7804                 0.0826
 Delta2 Fr= 1--      0.2633                 0.3753                -0.7183
 Raman1 Fr= 1--      17.505                  8.632                  8.409
 ROA1   Fr= 1--     -10.372                 86.928                -15.052
 CID1   Fr= 1--      -0.593                 10.071                 -1.790
 Raman2 Fr= 1--       4.468                  2.407                  3.603
 ROA2   Fr= 1--      -6.806                 15.727                  7.730
 CID2   Fr= 1--      -1.523                  6.535                  2.145
 Raman3 Fr= 1--       8.937                  4.814                  7.207
 ROA3   Fr= 1--     -10.372                 86.928                -15.052
 CID3   Fr= 1--      -1.161                 18.059                 -2.089
 RC180  Fr= 1--       0.021                  0.115                  0.714
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.26  -0.13   0.20     0.19   0.08   0.07     0.05  -0.06   0.06
     2   6    -0.12   0.06  -0.09    -0.15   0.03  -0.05    -0.03   0.26  -0.01
     3   6    -0.06   0.04   0.06    -0.05   0.03  -0.03     0.03  -0.02   0.00
     4   8     0.07  -0.07  -0.02     0.05  -0.05  -0.00     0.01   0.02  -0.00
     5   8     0.23   0.09  -0.09    -0.10  -0.07   0.02    -0.01  -0.03   0.02
     6   7     0.07   0.00  -0.01     0.07   0.01  -0.01    -0.03  -0.13  -0.04
     7   8     0.00   0.03  -0.01     0.01   0.03   0.00    -0.02  -0.04   0.00
     8   1    -0.03  -0.25  -0.06    -0.40  -0.23  -0.07    -0.18   0.51  -0.04
     9   1    -0.12  -0.41   0.19     0.24  -0.36   0.09    -0.00  -0.03   0.06
    10   1    -0.22  -0.01  -0.13     0.27   0.17  -0.25    -0.19  -0.01   0.03
    11   1     0.11  -0.08  -0.05     0.06  -0.05  -0.07    -0.03   0.03   0.02
    12   1    -0.19  -0.18   0.06    -0.14  -0.26   0.05     0.08  -0.12  -0.08
    13   1    -0.18   0.47   0.12    -0.14   0.43   0.12     0.05  -0.33  -0.10
    14   1     0.20   0.07  -0.04     0.00   0.04  -0.02     0.45   0.37  -0.26
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1188.4043              1214.3847              1238.3080
 Red. masses --      1.3754                 2.3294                 1.2882
 Frc consts  --      1.1444                 2.0240                 1.1638
 IR Inten    --      3.4605                13.8222                26.8324
 RamAct Fr= 1--      3.2892                 4.5781                 2.6767
  Dep-P Fr= 1--      0.5935                 0.2682                 0.6504
  Dep-U Fr= 1--      0.7449                 0.4230                 0.7882
 Alpha2 Fr= 1--      0.0096                 0.0515                 0.0048
 Beta2  Fr= 1--      0.4083                 0.3228                 0.3516
 AlphaG Fr= 1--     -0.0100                 0.0091                -0.0067
 Gamma2 Fr= 1--      1.3043                -0.6589                -0.2154
 Delta2 Fr= 1--      0.1892                -0.1809                -0.3589
 Raman1 Fr= 1--      13.157                 18.312                 10.707
 ROA1   Fr= 1--     131.272                -69.043                -32.165
 CID1   Fr= 1--       9.978                 -3.770                 -3.004
 Raman2 Fr= 1--       4.900                  3.873                  4.219
 ROA2   Fr= 1--      29.790                -14.366                 -2.298
 CID2   Fr= 1--       6.080                 -3.709                 -0.545
 Raman3 Fr= 1--       9.800                  7.746                  8.439
 ROA3   Fr= 1--     131.272                -69.043                -32.165
 CID3   Fr= 1--      13.395                 -8.913                 -3.812
 RC180  Fr= 1--       0.490                 -0.154                  0.576
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.04   0.10    -0.03  -0.01   0.03    -0.01   0.07   0.00
     2   6    -0.04  -0.04  -0.09    -0.02   0.01   0.04     0.05  -0.11   0.01
     3   6     0.05  -0.02   0.04     0.25  -0.09  -0.10    -0.02   0.01  -0.03
     4   8    -0.01   0.02  -0.01    -0.06   0.12   0.02    -0.01  -0.01   0.01
     5   8     0.00  -0.02  -0.04     0.02   0.02  -0.02     0.01  -0.04   0.01
     6   7     0.00  -0.00   0.05     0.01   0.01  -0.01     0.01   0.03   0.03
     7   8    -0.00  -0.00  -0.01    -0.04  -0.08   0.01     0.01   0.02   0.00
     8   1     0.10   0.33  -0.09    -0.55  -0.28  -0.02    -0.31  -0.13  -0.03
     9   1    -0.36  -0.27   0.07    -0.09  -0.06   0.02    -0.46   0.00  -0.04
    10   1     0.50   0.07  -0.19     0.04  -0.01  -0.01    -0.30   0.16  -0.14
    11   1    -0.07   0.05   0.05    -0.51   0.32   0.10     0.07  -0.04  -0.03
    12   1    -0.07   0.45   0.02    -0.05  -0.16   0.02    -0.02   0.14   0.02
    13   1     0.01  -0.28  -0.19    -0.11   0.26   0.06     0.01  -0.01  -0.01
    14   1    -0.07  -0.07   0.04    -0.06  -0.06   0.04     0.50   0.40  -0.27
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1272.6215              1316.5925              1403.1630
 Red. masses --      1.4807                 1.2357                 1.2749
 Frc consts  --      1.4129                 1.2620                 1.4789
 IR Inten    --      2.5531                12.5220                21.7728
 RamAct Fr= 1--      2.4411                 4.1813                 4.2638
  Dep-P Fr= 1--      0.4017                 0.7137                 0.6667
  Dep-U Fr= 1--      0.5731                 0.8329                 0.8000
 Alpha2 Fr= 1--      0.0180                 0.0026                 0.0063
 Beta2  Fr= 1--      0.2332                 0.5805                 0.5685
 AlphaG Fr= 1--      0.0238                -0.0054                 0.0075
 Gamma2 Fr= 1--     -0.3300                -0.4281                 0.9596
 Delta2 Fr= 1--     -1.0713                 0.3587                -0.3628
 Raman1 Fr= 1--       9.764                 16.725                 17.055
 ROA1   Fr= 1--     -65.963                -29.618                 80.514
 CID1   Fr= 1--      -6.756                 -1.771                  4.721
 Raman2 Fr= 1--       2.798                  6.965                  6.822
 ROA2   Fr= 1--       0.649                -13.144                 25.933
 CID2   Fr= 1--       0.232                 -1.887                  3.801
 Raman3 Fr= 1--       5.596                 13.931                 13.645
 ROA3   Fr= 1--     -65.963                -29.618                 80.514
 CID3   Fr= 1--     -11.787                 -2.126                  5.901
 RC180  Fr= 1--       0.146                  0.666                  0.600
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.03    -0.01   0.02  -0.06     0.02   0.01   0.01
     2   6    -0.14  -0.05  -0.08    -0.08   0.04   0.07    -0.03  -0.12   0.04
     3   6     0.07  -0.02   0.03     0.01  -0.00   0.02    -0.01   0.01   0.01
     4   8    -0.00   0.03  -0.01     0.02   0.00  -0.01     0.03   0.00  -0.00
     5   8    -0.00  -0.01   0.04     0.00  -0.04   0.00     0.00   0.01  -0.00
     6   7     0.03   0.01   0.05     0.01  -0.00  -0.03     0.02   0.02  -0.06
     7   8    -0.01  -0.01  -0.01    -0.00  -0.01  -0.00     0.00  -0.01  -0.00
     8   1     0.45  -0.14  -0.02     0.57  -0.23   0.16     0.10   0.79   0.03
     9   1     0.49   0.03   0.00    -0.44   0.14  -0.09    -0.07  -0.06   0.01
    10   1    -0.49   0.07  -0.02     0.40  -0.06   0.03    -0.22   0.04   0.01
    11   1    -0.19   0.12   0.06    -0.14   0.08   0.03    -0.26   0.15   0.03
    12   1    -0.12   0.27   0.05    -0.01  -0.21  -0.00     0.03  -0.27  -0.04
    13   1    -0.06  -0.08  -0.13    -0.04   0.15   0.06    -0.03   0.30   0.13
    14   1     0.20   0.17  -0.09     0.23   0.17  -0.12    -0.02  -0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1414.9043              1444.8754              1519.8430
 Red. masses --      1.6567                 1.4536                 1.0842
 Frc consts  --      1.9541                 1.7880                 1.4756
 IR Inten    --    394.6915                 2.0591                 2.7722
 RamAct Fr= 1--      2.4661                 0.4920                 4.0265
  Dep-P Fr= 1--      0.2508                 0.3849                 0.7387
  Dep-U Fr= 1--      0.4010                 0.5559                 0.8497
 Alpha2 Fr= 1--      0.0292                 0.0038                 0.0008
 Beta2  Fr= 1--      0.1648                 0.0456                 0.5703
 AlphaG Fr= 1--     -0.0292                 0.0061                -0.0019
 Gamma2 Fr= 1--      0.1296                 0.4254                 0.1959
 Delta2 Fr= 1--      0.1408                 0.1556                -0.1099
 Raman1 Fr= 1--       9.864                  1.968                 16.106
 ROA1   Fr= 1--      16.948                 45.822                 15.293
 CID1   Fr= 1--       1.718                 23.282                  0.950
 Raman2 Fr= 1--       1.978                  0.547                  6.843
 ROA2   Fr= 1--       1.984                  8.966                  5.582
 CID2   Fr= 1--       1.003                 16.390                  0.816
 Raman3 Fr= 1--       3.956                  1.094                 13.686
 ROA3   Fr= 1--      16.948                 45.822                 15.293
 CID3   Fr= 1--       4.284                 41.883                  1.117
 RC180  Fr= 1--      -0.198                  0.112                  0.699
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00  -0.00    -0.16   0.07  -0.03     0.02   0.06  -0.05
     2   6    -0.07  -0.03   0.03     0.05  -0.04   0.01     0.00   0.01  -0.00
     3   6     0.15  -0.06  -0.02    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     4   8    -0.12   0.01   0.02    -0.00   0.00   0.00     0.00  -0.00   0.00
     5   8     0.01  -0.00   0.00    -0.00  -0.05   0.03     0.00   0.01  -0.00
     6   7     0.02   0.02  -0.02    -0.00   0.00  -0.01     0.00  -0.00   0.01
     7   8    -0.01   0.06   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     8   1     0.12   0.22   0.04    -0.10   0.17  -0.01     0.02  -0.06  -0.00
     9   1    -0.00  -0.02  -0.00     0.63  -0.13   0.03    -0.13  -0.67  -0.03
    10   1    -0.01  -0.00   0.02     0.56  -0.05   0.06    -0.13  -0.19   0.68
    11   1     0.79  -0.44  -0.15    -0.04   0.02   0.00    -0.00   0.00   0.00
    12   1    -0.01  -0.19  -0.00     0.02  -0.02  -0.01    -0.02   0.01   0.01
    13   1    -0.00   0.09   0.02    -0.00   0.06   0.04    -0.00  -0.04  -0.03
    14   1     0.03   0.02  -0.01     0.31   0.24  -0.16    -0.01  -0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1667.0515              1836.6731              2980.2718
 Red. masses --      1.0902                 9.7208                 1.0693
 Frc consts  --      1.7850                19.3203                 5.5959
 IR Inten    --     36.7159               312.4880                44.1429
 RamAct Fr= 1--      3.0826                13.6925               120.9248
  Dep-P Fr= 1--      0.6342                 0.2538                 0.1136
  Dep-U Fr= 1--      0.7761                 0.4048                 0.2040
 Alpha2 Fr= 1--      0.0065                 0.1606                 2.0476
 Beta2  Fr= 1--      0.3988                 0.9238                 4.1120
 AlphaG Fr= 1--      0.0039                 0.1207                -0.1653
 Gamma2 Fr= 1--      0.0565                 0.4230                 1.6960
 Delta2 Fr= 1--     -0.0832                 0.1690                 1.9075
 Raman1 Fr= 1--      12.331                 54.770                483.699
 ROA1   Fr= 1--       2.764                 46.018                223.857
 CID1   Fr= 1--       0.224                  0.840                  0.463
 Raman2 Fr= 1--       4.785                 11.085                 49.344
 ROA2   Fr= 1--       2.022                  8.800                 25.444
 CID2   Fr= 1--       0.423                  0.794                  0.516
 Raman3 Fr= 1--       9.570                 22.170                 98.687
 ROA3   Fr= 1--       2.764                 46.018                223.857
 CID3   Fr= 1--       0.289                  2.076                  2.268
 RC180  Fr= 1--       0.552                 -0.190                 -0.592
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.00    -0.01   0.02  -0.01     0.00   0.01  -0.07
     2   6    -0.03   0.01  -0.01    -0.02  -0.04   0.01    -0.00  -0.00   0.01
     3   6     0.01  -0.01  -0.00     0.18   0.70  -0.02     0.00   0.00  -0.00
     4   8    -0.00   0.00   0.00    -0.04  -0.06   0.01    -0.00  -0.00   0.00
     5   8     0.00  -0.00   0.00     0.00  -0.01   0.00     0.00   0.00  -0.00
     6   7    -0.03  -0.06  -0.02    -0.00  -0.01   0.00    -0.00  -0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.11  -0.43   0.01    -0.00  -0.00   0.00
     8   1     0.02  -0.04  -0.00    -0.00   0.02   0.00     0.02  -0.01  -0.12
     9   1    -0.00  -0.02  -0.00     0.04  -0.02  -0.02    -0.07   0.02   0.96
    10   1    -0.01  -0.00   0.02     0.06   0.02   0.01    -0.03  -0.19  -0.09
    11   1     0.02  -0.02  -0.02     0.47  -0.20  -0.09     0.00  -0.00  -0.00
    12   1     0.43   0.53  -0.17    -0.00   0.01   0.00     0.00   0.01   0.00
    13   1     0.22   0.31   0.59     0.02  -0.03   0.01     0.00  -0.00   0.00
    14   1     0.00   0.00  -0.00     0.03   0.02  -0.01     0.01   0.00  -0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3045.3174              3076.2338              3447.4961
 Red. masses --      1.0819                 1.0941                 1.0641
 Frc consts  --      5.9115                 6.1003                 7.4515
 IR Inten    --      6.6796                19.6530               254.2070
 RamAct Fr= 1--     57.8565                65.8038                73.8895
  Dep-P Fr= 1--      0.2788                 0.2248                 0.0754
  Dep-U Fr= 1--      0.4361                 0.3670                 0.1402
 Alpha2 Fr= 1--      0.6316                 0.8361                 1.3734
 Beta2  Fr= 1--      4.2047                 4.0253                 1.7265
 AlphaG Fr= 1--     -0.0963                -0.5279                 0.1188
 Gamma2 Fr= 1--      1.1751                -3.9456                 0.2276
 Delta2 Fr= 1--      1.9249                -3.0788                 1.4347
 Raman1 Fr= 1--     231.426                263.215                295.558
 ROA1   Fr= 1--     174.402               -477.294                 67.757
 CID1   Fr= 1--       0.754                 -1.813                  0.229
 Raman2 Fr= 1--      50.457                 48.304                 20.718
 ROA2   Fr= 1--      12.802                -70.063                 -6.016
 CID2   Fr= 1--       0.254                 -1.450                 -0.290
 Raman3 Fr= 1--     100.914                 96.608                 41.437
 ROA3   Fr= 1--     174.402               -477.294                 67.757
 CID3   Fr= 1--       1.728                 -4.941                  1.635
 RC180  Fr= 1--      -0.128                 -0.266                 -0.720
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.00    -0.01  -0.07  -0.04     0.00  -0.00   0.00
     2   6     0.01  -0.00  -0.08     0.00  -0.00  -0.02    -0.00   0.00   0.00
     3   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.01  -0.00
     4   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.03  -0.05   0.00
     5   8     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     6   7    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.01  -0.00  -0.00
     7   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.12   0.03   0.96    -0.02   0.00   0.18    -0.00  -0.00  -0.00
     9   1    -0.00   0.00   0.08    -0.01  -0.01   0.21     0.00   0.00  -0.00
    10   1    -0.03  -0.19  -0.07     0.11   0.90   0.31     0.00  -0.00  -0.00
    11   1     0.00   0.00  -0.00     0.00   0.01  -0.00     0.42   0.89  -0.04
    12   1    -0.00   0.00  -0.02    -0.00   0.00  -0.00     0.03   0.01   0.11
    13   1     0.01  -0.00  -0.00     0.00  -0.00  -0.00     0.07   0.04  -0.05
    14   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3489.5718              3575.2885              3819.9422
 Red. masses --      1.0535                 1.0893                 1.0666
 Frc consts  --      7.5587                 8.2039                 9.1698
 IR Inten    --      0.6421                11.0645                41.5137
 RamAct Fr= 1--     75.0167                51.8108               112.2363
  Dep-P Fr= 1--      0.0933                 0.5074                 0.2239
  Dep-U Fr= 1--      0.1707                 0.6732                 0.3659
 Alpha2 Fr= 1--      1.3351                 0.2470                 1.4294
 Beta2  Fr= 1--      2.1340                 5.8136                 6.8448
 AlphaG Fr= 1--     -0.1054                 0.0810                 0.0046
 Gamma2 Fr= 1--     -2.0671                 1.3420                -0.4400
 Delta2 Fr= 1--     -0.8070                -0.3907                 0.1001
 Raman1 Fr= 1--     300.067                207.243                448.945
 ROA1   Fr= 1--    -224.268                116.329                -39.033
 CID1   Fr= 1--      -0.747                  0.561                 -0.087
 Raman2 Fr= 1--      25.608                 69.763                 82.138
 ROA2   Fr= 1--     -43.155                 35.334                -11.360
 CID2   Fr= 1--      -1.685                  0.506                 -0.138
 Raman3 Fr= 1--      51.215                139.526                164.276
 ROA3   Fr= 1--    -224.268                116.329                -39.033
 CID3   Fr= 1--      -4.379                  0.834                 -0.238
 RC180  Fr= 1--      -0.659                  0.346                 -0.268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     2   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     3   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     4   8     0.00   0.01  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     5   8     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.05   0.04  -0.02
     6   7    -0.03  -0.02  -0.04    -0.03  -0.03   0.06     0.00  -0.00   0.00
     7   8     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     8   1    -0.00   0.00   0.01     0.00  -0.00  -0.01     0.00  -0.00   0.00
     9   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    10   1    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    11   1    -0.06  -0.12   0.00    -0.01  -0.03   0.00    -0.00  -0.00   0.00
    12   1     0.20   0.07   0.86    -0.13  -0.04  -0.42    -0.00   0.00  -0.00
    13   1     0.29   0.22  -0.26     0.62   0.43  -0.48     0.00   0.00  -0.00
    14   1     0.00   0.00   0.00    -0.00   0.00  -0.00     0.73  -0.61   0.31

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  8 and mass  15.99491
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   105.04259 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   388.76435 972.127941302.98985
           X            0.99962  -0.02684   0.00649
           Y            0.02687   0.99963  -0.00380
           Z           -0.00639   0.00397   0.99997
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.22279     0.08910     0.06647
 Rotational constants (GHZ):           4.64225     1.85649     1.38508
 Zero-point vibrational energy     297188.5 (Joules/Mol)
                                   71.02976 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     98.19   168.30   288.12   351.38   409.78
          (Kelvin)            462.62   534.81   616.06   758.07   883.59
                             1061.30  1228.57  1238.45  1278.06  1388.57
                             1509.03  1569.44  1601.06  1709.85  1747.23
                             1781.65  1831.02  1894.28  2018.84  2035.73
                             2078.85  2186.72  2398.52  2642.56  4287.95
                             4381.53  4426.01  4960.18  5020.72  5144.04
                             5496.04
 
 Zero-point correction=                           0.113193 (Hartree/Particle)
 Thermal correction to Energy=                    0.120895
 Thermal correction to Enthalpy=                  0.121839
 Thermal correction to Gibbs Free Energy=         0.081041
 Sum of electronic and zero-point Energies=           -399.039687
 Sum of electronic and thermal Energies=              -399.031985
 Sum of electronic and thermal Enthalpies=            -399.031040
 Sum of electronic and thermal Free Energies=         -399.071838
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   75.863             26.963             85.867
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             39.865
 Rotational               0.889              2.981             27.690
 Vibrational             74.085             21.001             18.313
 Vibration     1          0.598              1.969              4.203
 Vibration     2          0.608              1.935              3.150
 Vibration     3          0.638              1.840              2.131
 Vibration     4          0.660              1.772              1.772
 Vibration     5          0.683              1.702              1.505
 Vibration     6          0.707              1.632              1.302
 Vibration     7          0.743              1.530              1.073
 Vibration     8          0.790              1.409              0.865
 Vibration     9          0.882              1.190              0.594
 Vibration    10          0.974              1.002              0.426
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.529199D-37        -37.276381        -85.832039
 Total V=0       0.614892D+15         14.788799         34.052468
 Vib (Bot)       0.497847D-50        -50.302904       -115.826717
 Vib (Bot)    1  0.302264D+01          0.480387          1.106132
 Vib (Bot)    2  0.174828D+01          0.242610          0.558631
 Vib (Bot)    3  0.995605D+00         -0.001913         -0.004404
 Vib (Bot)    4  0.801323D+00         -0.096193         -0.221492
 Vib (Bot)    5  0.673315D+00         -0.171782         -0.395542
 Vib (Bot)    6  0.584095D+00         -0.233516         -0.537691
 Vib (Bot)    7  0.489209D+00         -0.310506         -0.714966
 Vib (Bot)    8  0.407503D+00         -0.389869         -0.897706
 Vib (Bot)    9  0.304419D+00         -0.516529         -1.189352
 Vib (Bot)   10  0.239602D+00         -0.620510         -1.428776
 Vib (V=0)       0.578464D+02          1.762276          4.057791
 Vib (V=0)    1  0.356372D+01          0.551904          1.270805
 Vib (V=0)    2  0.231837D+01          0.365183          0.840865
 Vib (V=0)    3  0.161411D+01          0.207932          0.478781
 Vib (V=0)    4  0.144452D+01          0.159724          0.367777
 Vib (V=0)    5  0.133866D+01          0.126671          0.291670
 Vib (V=0)    6  0.126887D+01          0.103419          0.238130
 Vib (V=0)    7  0.119952D+01          0.079007          0.181920
 Vib (V=0)    8  0.114503D+01          0.058815          0.135428
 Vib (V=0)    9  0.108538D+01          0.035582          0.081931
 Vib (V=0)   10  0.105444D+01          0.023024          0.053014
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.423157D+08          7.626502         17.560670
 Rotational      0.251201D+06          5.400021         12.434008
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3        3 3 3           33 2                                     1     1    1 111  11111 11 1                                  
     8        5 4 4           00 9                                     8     6    5 444  32221 10 0 9 888   7   6  5  4 3 322 2  1   
     2        7 9 4           74 8                                     3     6    2 410  17318 19 4 6 865   3   1  2  2 7 284 0  16  
     0        5 0 7           65 0                                     7     7    0 553  73848 31 9 5 814   8   4  7  8 2 254 0  78  
 
     X        X X X           XX X                                     X     X    X XXX  XXXXX XX X X XXX   X   X  X  X X XXX X  XX  
     X            X              X                                     X     X       X         X  X X X X                   X        
                  X                                                    X             X            X X X X                   X        
                  X                                                    X             X            X   X X                   X        
                  X                                                    X             X            X                         X        
                  X                                                    X             X                                      X        
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                  X                                                    X             X                                               
                                                                       X             X                                               
                                                                       X             X                                               
                                                                       X             X                                               
                                                                                     X                                               
                                                                                     X                                               
                                                                                     X                                               
                                                                                     X                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000020648    0.000002176    0.000006413
      2        6          -0.000017274    0.000010208   -0.000002417
      3        6           0.000024474    0.000008749   -0.000000153
      4        8           0.000004918    0.000014862   -0.000000745
      5        8          -0.000019927   -0.000006786   -0.000004611
      6        7          -0.000002180   -0.000005458   -0.000009011
      7        8          -0.000005130   -0.000011841    0.000001402
      8        1          -0.000000218    0.000000379    0.000000097
      9        1          -0.000000365   -0.000001680    0.000000984
     10        1           0.000000872    0.000000190   -0.000001714
     11        1          -0.000010690   -0.000012380    0.000001031
     12        1           0.000002003    0.000000976    0.000002479
     13        1           0.000003500   -0.000000120    0.000001222
     14        1          -0.000000632    0.000000725    0.000005021
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000024474 RMS     0.000008278
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.651500D+02 -0.167017D+00 -0.627393D+00
      2  -0.167017D+00  0.637434D+02 -0.184187D+00
      3  -0.627393D+00 -0.184187D+00  0.474822D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.533783D+00 -0.172533D+01 -0.107329D+01
      2   0.233877D+01 -0.874671D+00  0.104766D+02
      3   0.540018D+01  0.563114D+01  0.185010D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.284220D+02 -0.311386D+01 -0.118793D+01
      2  -0.185504D+02  0.961335D+00 -0.200734D+01
      3  -0.987155D+01  0.215253D+01  0.319527D+01
      4   0.313041D+00 -0.866822D+01 -0.351915D+01
      5   0.310170D+01 -0.540179D+01  0.236752D+02
      6  -0.211484D+01  0.208428D+01  0.565123D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.804854D+00 -0.217457D+01  0.101293D+01 -0.293243D+01  0.127860D+01
      2  -0.217457D+01  0.223492D+01 -0.328095D+00  0.127860D+01  0.398197D+01
      3   0.101293D+01 -0.328095D+00  0.125041D+01 -0.136567D-01  0.166599D+01
                 6             7             8             9            10 
      1  -0.136567D-01  0.175524D+01 -0.251203D+00  0.117167D+01  0.961718D+00
      2   0.166599D+01 -0.251203D+00  0.187199D+01  0.775123D+00  0.279579D+01
      3   0.554240D+00  0.117167D+01  0.775123D+00 -0.736542D+01 -0.621855D+00
                11            12            13            14            15 
      1   0.279579D+01 -0.621855D+00  0.241567D+01 -0.345094D+00  0.496475D-01
      2  -0.189311D+01  0.522968D+00 -0.345094D+00 -0.317491D+01 -0.792266D+00
      3   0.522968D+00 -0.492018D+00  0.496475D-01 -0.792266D+00  0.306555D+00
                16            17            18            19            20 
      1  -0.414745D+00  0.100517D+01 -0.822013D+00 -0.176708D+01 -0.177115D+01
      2   0.100517D+01 -0.109316D+01 -0.144189D+00 -0.177115D+01  0.207594D+01
      3  -0.822013D+00 -0.144189D+00  0.680152D+01 -0.144520D+00 -0.701631D-02
                21            22            23            24            25 
      1  -0.144520D+00  0.252349D-01  0.234508D+01  0.452082D-01 -0.426700D-01
      2  -0.701631D-02  0.234508D+01  0.631864D+01 -0.516683D-01  0.928440D-01
      3  -0.216717D+00  0.452082D-01 -0.516683D-01  0.611850D+00 -0.180307D+00
                26            27            28            29            30 
      1   0.928440D-01 -0.180307D+00 -0.787740D+01  0.163035D+01  0.378996D+00
      2   0.346387D+00  0.385491D+00  0.163035D+01 -0.292693D+01 -0.198875D+00
      3   0.385491D+00 -0.496994D+00  0.378996D+00 -0.198875D+00 -0.105209D+01
                31            32            33            34            35 
      1  -0.180914D+01 -0.360453D+01 -0.652370D-01  0.935836D+00 -0.154041D+00
      2  -0.360453D+01 -0.673118D+00  0.197396D+00 -0.154041D+00  0.171591D+00
      3  -0.652370D-01  0.197396D+00  0.585869D+00 -0.165767D+01  0.121551D+01
                36            37            38            39            40 
      1  -0.165767D+01  0.159305D+01  0.280999D+01 -0.156119D+01  0.598564D+01
      2   0.121551D+01  0.280999D+01 -0.905952D+00  0.567226D+00 -0.638508D+00
      3   0.687078D+00 -0.156119D+01  0.567226D+00 -0.339038D+00  0.580958D+00
                41            42            43            44            45 
      1  -0.638508D+00  0.580958D+00 -0.358558D+01  0.744314D+00  0.828679D+00
      2   0.239694D+01 -0.101874D+01  0.744314D+00 -0.105846D+01  0.530860D+00
      3  -0.101874D+01  0.586582D+00  0.828679D+00  0.530860D+00 -0.781564D+00
                46            47            48            49            50 
      1  -0.237144D+01 -0.185845D+01  0.103692D+01 -0.118244D+01 -0.147618D+01
      2  -0.185845D+01 -0.167049D+01  0.118617D+00 -0.147618D+01  0.489540D+01
      3   0.103692D+01  0.118617D+00 -0.189502D+01  0.355836D+00  0.695003D+00
                51            52            53            54            55 
      1   0.355836D+00  0.124153D+01  0.350597D+00 -0.194234D+01 -0.222138D+01
      2   0.695003D+00  0.350597D+00  0.636751D+00 -0.815654D+00 -0.314089D+01
      3  -0.589334D+00 -0.194234D+01 -0.815654D+00 -0.414118D+01  0.119052D-02
                56            57            58            59            60 
      1  -0.314089D+01  0.119052D-02 -0.435617D+01 -0.265748D+01  0.135362D-01
      2  -0.292228D+01 -0.161800D+00 -0.265748D+01 -0.131324D+02  0.413011D-01
      3  -0.161800D+00 -0.453360D+00  0.135362D-01  0.413011D-01 -0.255890D+01
                61            62            63            64            65 
      1  -0.683094D-01  0.311116D-01 -0.100830D+01  0.512377D+00 -0.512075D+00
      2   0.311116D-01  0.221965D+00 -0.311943D+01 -0.512075D+00  0.494377D+00
      3  -0.100830D+01 -0.311943D+01  0.147686D+00 -0.102916D+01 -0.761725D-01
                66            67            68            69            70 
      1  -0.102916D+01 -0.804174D+00  0.370153D+00  0.656514D-01 -0.200720D+01
      2  -0.761725D-01  0.370153D+00  0.625173D+00 -0.101802D+01 -0.207643D+00
      3   0.956652D+00  0.656514D-01 -0.101802D+01 -0.229977D+00  0.718512D+00
                71            72            73            74            75 
      1  -0.207643D+00  0.718512D+00 -0.488106D+00  0.203833D+00  0.111408D+01
      2  -0.151398D+01  0.252311D+00  0.203833D+00 -0.333447D+00  0.135420D+00
      3   0.252311D+00 -0.826581D+01  0.111408D+01  0.135420D+00 -0.898626D+00
                76            77            78            79            80 
      1   0.589691D+00 -0.232392D+00  0.187097D-01  0.207019D+01 -0.205192D+00
      2  -0.232392D+00 -0.745107D+00  0.958237D+00 -0.205192D+00  0.133458D+01
      3   0.187097D-01  0.958237D+00  0.121487D+00 -0.296661D+00 -0.109730D+01
                81            82            83            84            85 
      1  -0.296661D+00 -0.856432D+00 -0.807305D+00 -0.563636D+00 -0.148904D+01
      2  -0.109730D+01 -0.807305D+00 -0.432361D+00  0.279279D-01 -0.470285D-01
      3   0.849886D+01 -0.563636D+00  0.279279D-01 -0.953380D-01 -0.589013D-01
                86            87            88            89            90 
      1  -0.470285D-01 -0.589013D-01 -0.114861D+01  0.107114D+00 -0.193624D+00
      2  -0.779118D+01 -0.112215D+01  0.107114D+00 -0.177437D+01 -0.134142D+01
      3  -0.112215D+01 -0.126997D+01 -0.193624D+00 -0.134142D+01 -0.163620D+00
                91            92            93            94            95 
      1   0.233478D+01  0.179853D+01 -0.177879D+00  0.456388D+01  0.139990D+00
      2   0.179853D+01  0.720185D+00  0.676879D-01  0.139990D+00  0.480807D+01
      3  -0.177879D+00  0.676879D-01 -0.322735D+00 -0.112729D+00  0.673056D-01
                96            97            98            99           100 
      1  -0.112729D+00 -0.341423D+00 -0.101507D+00 -0.578377D+00  0.265140D+00
      2   0.673056D-01 -0.101507D+00 -0.150107D+00  0.566701D+00  0.760531D+00
      3   0.865797D+00 -0.578377D+00  0.566701D+00  0.318382D-01  0.774320D+00
               101           102           103           104           105 
      1   0.760531D+00  0.774320D+00  0.540821D+00  0.317357D+00  0.381013D+00
      2   0.552193D+00  0.611261D+00  0.317357D+00  0.104369D+01  0.763272D+00
      3   0.611261D+00  0.108445D+01  0.381013D+00  0.763272D+00  0.654597D+00
               106           107           108           109           110 
      1   0.159210D+01  0.488195D+00  0.147755D+01  0.316141D+01  0.256731D+01
      2   0.488195D+00  0.230117D+01  0.194999D+01  0.256731D+01  0.312985D+01
      3   0.147755D+01  0.194999D+01  0.606725D+01 -0.112203D+01 -0.859700D+00
               111           112           113           114           115 
      1  -0.112203D+01  0.266806D+01  0.213667D+01 -0.731763D+00 -0.212457D+01
      2  -0.859700D+00  0.213667D+01  0.328552D+01 -0.912234D+00 -0.119899D+01
      3   0.128808D+01 -0.731763D+00 -0.912234D+00  0.105415D+01  0.127710D+01
               116           117           118           119           120 
      1  -0.119899D+01  0.127710D+01  0.755821D+01 -0.230190D+01  0.901836D+00
      2  -0.193925D+01  0.131269D+01 -0.230190D+01  0.187710D+01 -0.419449D+00
      3   0.131269D+01 -0.138453D+01  0.901836D+00 -0.419449D+00  0.118534D+01
               121           122           123           124           125 
      1  -0.421560D+01  0.241336D+01 -0.528272D+00  0.213821D+01 -0.700770D+00
      2   0.241336D+01 -0.183865D+01  0.526573D+00 -0.700770D+00  0.644900D+00
      3  -0.528272D+00  0.526573D+00 -0.692948D+00  0.120579D+01 -0.470688D+00
               126 
      1   0.120579D+01
      2  -0.470688D+00
      3   0.364890D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.127883D+01  0.336416D+00  0.231299D+01 -0.743685D+00  0.677652D+01
      2   0.227390D+01 -0.110798D+01  0.243032D-01 -0.151772D+00  0.735503D+00
      3   0.287284D+01  0.978785D+00  0.911899D-01  0.618277D+01 -0.600113D+01
                 6             7             8             9            10 
      1  -0.100547D+01  0.167474D+01  0.272992D+01 -0.651799D+01 -0.141700D+01
      2  -0.585309D+00 -0.177339D+01  0.863798D+00 -0.517277D+01  0.107213D+01
      3  -0.193146D+01 -0.221260D+01 -0.229382D+01 -0.224005D+01  0.800084D+00
                11            12            13            14            15 
      1   0.644293D+00 -0.665870D+00  0.832614D+00  0.299369D+00 -0.410691D+00
      2  -0.454338D+00  0.338462D+01  0.203170D+01 -0.185273D+01  0.971333D+00
      3  -0.538161D+01  0.478038D+00 -0.194649D+00  0.581240D+00  0.570848D+00
                16            17            18            19            20 
      1  -0.123907D+01  0.452039D+01  0.241925D+00  0.772988D+00  0.768405D+00
      2  -0.273051D+01  0.285765D+00  0.506396D+00 -0.422111D+01 -0.645198D-01
      3  -0.668756D+00  0.968664D+00  0.567718D+00 -0.574896D+01  0.328694D+00
                21            22            23            24            25 
      1   0.371839D+00  0.181982D+01  0.958074D-01  0.935806D+01 -0.246960D+00
      2  -0.593698D+01 -0.637177D+00  0.138097D+01 -0.201052D+01 -0.174913D+02
      3  -0.984861D-01 -0.428918D+00  0.958478D+01 -0.156249D+01  0.207982D+01
                26            27            28            29            30 
      1   0.971263D+01  0.180988D-01 -0.815654D+00 -0.630908D+00  0.285566D+01
      2  -0.146577D+01  0.315983D+01  0.373900D+00  0.253909D+00  0.780501D+01
      3  -0.210408D+01  0.109203D+01 -0.579407D+01 -0.149599D+02  0.336153D-02
                31            32            33            34            35 
      1  -0.220570D+00 -0.565225D+00 -0.399018D+01  0.765273D+00  0.204621D+01
      2   0.862406D+00 -0.275011D+00 -0.996554D+00  0.489917D+01 -0.105079D+01
      3  -0.106753D+02 -0.838593D+01  0.236857D+00  0.126668D+00  0.183147D+01
                36            37            38            39            40 
      1  -0.520610D+00 -0.520652D+00 -0.549745D+00 -0.154055D+01  0.882812D+00
      2  -0.202111D+01 -0.620262D+01  0.173597D+01  0.457699D+01  0.218746D+01
      3   0.168155D+01 -0.123783D+02 -0.331333D+01 -0.909606D+00  0.438451D+01
                41            42            43            44            45 
      1  -0.709871D+00 -0.179642D+01  0.287122D-01  0.308747D+01 -0.188578D+00
      2  -0.225847D+01  0.381191D+01 -0.368208D+01  0.186562D+01 -0.378993D+01
      3  -0.916668D+01  0.204192D+01 -0.868068D+00  0.369047D+01 -0.195131D+01
                46            47            48            49            50 
      1  -0.246728D+01 -0.115759D+01  0.472802D+01 -0.222114D+01 -0.354178D+01
      2   0.806540D-01  0.150739D+01  0.365222D+01  0.370965D+00  0.627161D+00
      3  -0.523518D+01 -0.103356D+02  0.154867D+01  0.199178D+01 -0.185434D+01
                51            52            53            54            55 
      1  -0.308025D+01  0.528543D+01  0.648678D+01  0.774112D+01  0.253657D+00
      2  -0.694822D+00 -0.345774D+01 -0.699986D+00  0.286661D+00  0.221454D+00
      3   0.871962D+00  0.313158D+01  0.109409D+01 -0.447533D+01  0.244635D+00
                56            57            58            59            60 
      1   0.131008D+00 -0.307181D+01 -0.117382D+00  0.888488D+00 -0.111804D+02
      2   0.931309D-01  0.514208D+01 -0.963364D+00 -0.733146D+00  0.473356D+01
      3  -0.522353D+01 -0.154951D+00  0.100803D+02 -0.182949D+02  0.507532D+00
                61            62            63            64            65 
      1  -0.399465D+00  0.981353D+00  0.426174D+00  0.326642D+00 -0.734157D+00
      2   0.224030D+01  0.433782D+01 -0.115918D+01  0.772158D+00 -0.137298D+00
      3  -0.131800D+01  0.581944D+00 -0.436694D+01  0.284823D+00 -0.664103D+00
                66            67            68            69            70 
      1   0.139808D+00 -0.583323D+00 -0.556015D+00 -0.329701D+00  0.240478D+00
      2   0.587634D+00 -0.286158D+00  0.419503D+00 -0.394302D+00 -0.261783D+01
      3  -0.220749D+00  0.114307D+01 -0.196878D+00  0.223311D+00 -0.125411D+00
                71            72            73            74            75 
      1   0.283169D+01  0.970912D+00  0.102844D+01 -0.504790D+00 -0.365445D+00
      2  -0.871101D-01 -0.165361D+01  0.203107D+01  0.324914D+00 -0.590404D+00
      3   0.285498D+00  0.227531D+00  0.510674D+00 -0.748891D+00 -0.109118D+01
                76            77            78            79            80 
      1  -0.387737D+00  0.430795D+00 -0.413011D+00 -0.692125D+00  0.277354D+01
      2  -0.100757D+00  0.139789D+01 -0.134057D+00 -0.482409D+01 -0.910294D+00
      3   0.450301D+00  0.774053D+00 -0.989143D+00 -0.165492D+01 -0.118031D+01
                81            82            83            84            85 
      1   0.775064D+01 -0.985610D+00 -0.834067D-02 -0.364326D+00 -0.259038D+00
      2   0.895721D+01 -0.560956D+00  0.240639D+00  0.586901D+00 -0.303397D+00
      3   0.169388D+01  0.312151D+01  0.129944D+01  0.650662D+00  0.526528D+01
                86            87            88            89            90 
      1  -0.393199D+01 -0.415396D+01 -0.389285D+00 -0.126836D+01 -0.942971D+00
      2  -0.605365D+00 -0.103162D+01 -0.117155D+01 -0.106710D+01 -0.370054D+00
      3   0.914017D+01  0.163994D+01  0.190815D+01  0.190400D+01  0.176345D+01
                91            92            93            94            95 
      1   0.701942D+00  0.453272D+00  0.825377D+00  0.342616D+00  0.803095D+00
      2  -0.453882D+00 -0.449441D+00 -0.144913D+01 -0.353290D+00 -0.535592D+00
      3   0.815470D+01  0.897458D+01 -0.147466D+00  0.120369D+02  0.153466D+02
                96            97            98            99           100 
      1  -0.113709D+01  0.867003D+00  0.977569D+00  0.256183D+00 -0.128485D+01
      2  -0.219376D+01 -0.202961D+01 -0.163741D+01  0.868416D-01 -0.464520D+00
      3   0.297280D+00 -0.578839D+00 -0.927813D+00 -0.923704D-01  0.598213D+00
               101           102           103           104           105 
      1  -0.594309D+00 -0.268764D+01 -0.338282D+00 -0.172940D+01 -0.196114D+01
      2   0.102289D+00  0.400843D+00  0.129157D+00 -0.966770D-01  0.360115D+00
      3   0.790775D+00  0.100553D+01  0.167740D+01  0.461407D+00  0.495968D+00
               106           107           108           109           110 
      1  -0.372955D+01 -0.172321D+01 -0.122606D+02  0.248664D+01  0.187969D+01
      2  -0.202338D+01  0.549312D+00  0.795320D+00  0.592208D+00 -0.289654D+00
      3   0.314985D+01  0.274169D-01  0.295797D+01  0.701589D+01  0.303147D+01
               111           112           113           114           115 
      1  -0.351427D+01  0.170373D+01  0.176479D+01 -0.238632D+01 -0.275898D+01
      2   0.106253D+01 -0.124527D+00 -0.494689D-01  0.834916D+00 -0.650104D+00
      3  -0.225582D+01  0.590006D+01  0.267274D+01 -0.131409D+01 -0.490823D+01
               116           117           118           119           120 
      1  -0.156942D+01  0.254588D+01  0.641915D+00 -0.332412D-01  0.976207D+00
      2   0.389818D+00 -0.751452D+00  0.417241D+01 -0.184721D+01  0.449511D+01
      3  -0.155843D+01  0.224207D+01  0.563690D+01 -0.664919D+01  0.119325D+01
               121           122           123           124           125 
      1  -0.397226D+00  0.676030D-01 -0.125515D+01  0.510055D+00  0.285870D+00
      2  -0.266124D+01  0.184543D+01 -0.267089D+01  0.273535D+01 -0.129032D+01
      3  -0.523674D+01  0.525551D+01 -0.140189D+01  0.193875D+01 -0.231910D+01
               126 
      1   0.387335D+00
      2   0.143931D+01
      3   0.899803D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.166380D+02 -0.719293D+00 -0.116021D+01 -0.850665D+01  0.123726D+02
      2   0.933184D+01 -0.257847D+01 -0.435868D+01  0.423448D+01 -0.174868D+02
      3   0.730615D+01  0.329777D+01  0.551889D+01  0.427217D+01  0.511422D+01
      4  -0.476264D+01  0.662415D+00 -0.188676D+01  0.675991D+01  0.596980D+01
      5   0.444498D+01 -0.193072D+01 -0.367847D+01  0.791591D+00  0.357233D+01
      6  -0.398494D+01  0.228532D+01 -0.287252D+01  0.871623D+00 -0.606171D+01
                 6             7             8             9            10 
      1   0.228001D+01  0.615856D+01  0.179870D+01  0.162173D+02 -0.152686D+01
      2  -0.571645D+01 -0.493407D+01 -0.450379D+01  0.250458D+01  0.414959D+01
      3   0.343643D+01 -0.122449D+01  0.270509D+01 -0.187219D+02 -0.262273D+01
      4   0.306389D+01 -0.336661D+00  0.508781D+01  0.646065D+00  0.947275D+00
      5  -0.895545D+00  0.337376D+01  0.191279D+01 -0.132994D+02 -0.520054D+00
      6   0.821354D+00 -0.132486D+01 -0.103257D+01  0.779559D+01  0.133384D+01
                11            12            13            14            15 
      1   0.151974D+01 -0.116919D+01  0.157020D+01  0.385703D+01  0.767392D+00
      2  -0.792423D+00  0.613619D-01 -0.322638D+00 -0.743735D+01 -0.880493D+00
      3  -0.727321D+00  0.110783D+01 -0.124756D+01  0.358032D+01  0.113101D+00
      4   0.226188D+01  0.441635D+00 -0.659608D+01 -0.268869D+00 -0.110909D+01
      5   0.798975D+00  0.892531D+00 -0.171159D+00 -0.562038D+00  0.889907D+00
      6  -0.177265D+01  0.137587D+00 -0.235782D+01 -0.788505D-01 -0.326089D+01
                16            17            18            19            20 
      1  -0.531399D+01  0.429212D+00  0.613654D+01 -0.557786D+01  0.972538D+01
      2   0.338257D+00 -0.332904D+01  0.999542D+01  0.497813D+00 -0.988332D+01
      3   0.497574D+01  0.289983D+01 -0.161320D+02  0.508004D+01  0.157934D+00
      4  -0.215912D+01 -0.127112D+01  0.898335D+00  0.383850D+01 -0.129512D+02
      5  -0.109188D+01 -0.405055D+00  0.733380D+01 -0.365798D+00 -0.153410D+01
      6   0.365736D+00  0.119921D+01  0.120641D+01 -0.528089D+00  0.158271D+00
                21            22            23            24            25 
      1  -0.820802D+00  0.273886D+00  0.724715D+01 -0.119782D+00  0.200043D+01
      2  -0.161007D+01 -0.447407D+01 -0.190940D+02  0.711025D+00 -0.214497D+01
      3   0.243087D+01  0.420019D+01  0.118469D+02 -0.591243D+00  0.144547D+00
      4  -0.806186D+00 -0.229485D+02 -0.229017D+02  0.390611D+00 -0.284729D+00
      5  -0.717357D+01 -0.163061D+01 -0.493383D+00 -0.164518D+01  0.179947D+01
      6   0.132067D+01 -0.507639D+00 -0.115012D+01 -0.143302D+02 -0.239085D+00
                26            27            28            29            30 
      1  -0.211917D+01 -0.504785D+01  0.422600D+02 -0.743139D+01 -0.421505D+00
      2   0.135972D+01 -0.652294D+01 -0.256408D+02  0.121952D+01  0.100821D+01
      3   0.759449D+00  0.115708D+02 -0.166192D+02  0.621188D+01 -0.586707D+00
      4   0.256473D+01 -0.241531D+01 -0.199319D+02  0.182749D+02  0.908746D+00
      5  -0.169448D+01  0.308183D+01 -0.156693D+01  0.428108D+00  0.144289D+02
      6   0.353536D+01 -0.698451D-01  0.618972D+00 -0.451731D+00 -0.490466D+01
                31            32            33            34            35 
      1   0.407761D+01  0.922925D+01 -0.801885D+00 -0.140540D+01  0.395830D+00
      2  -0.607841D+01 -0.247388D+01  0.274838D+00  0.179541D+01  0.301516D+00
      3   0.200081D+01 -0.675537D+01  0.527046D+00 -0.390014D+00 -0.697346D+00
      4   0.160241D+02 -0.487933D+01 -0.119712D+01  0.140684D+01 -0.146921D+01
      5  -0.742545D+00 -0.144804D+01 -0.361984D+01  0.134442D+02 -0.577559D+01
      6  -0.872917D+00  0.837060D+00  0.813912D+01 -0.199690D+01  0.553897D+01
                36            37            38            39            40 
      1   0.487973D+01  0.139389D+02  0.154751D+02 -0.688673D+01  0.318731D+02
      2  -0.743007D+01 -0.107247D+02 -0.655741D+01  0.634989D+01 -0.166119D+02
      3   0.255034D+01 -0.321422D+01 -0.891772D+01  0.536843D+00 -0.152612D+02
      4  -0.528601D+01  0.182923D+02  0.261872D+01  0.400991D+01 -0.344187D+01
      5  -0.375566D+01 -0.111218D+02  0.369837D+01  0.942700D+01  0.377423D+01
      6   0.114909D+01  0.244322D+01 -0.848865D+00  0.841344D+00 -0.825240D+00
                41            42            43            44            45 
      1  -0.581782D+01  0.297907D+01 -0.184984D+02  0.355605D+01 -0.204558D+00
      2   0.551281D+01  0.845233D-01  0.987244D+01 -0.144110D+01 -0.587653D+01
      3   0.305014D+00 -0.306360D+01  0.862599D+01 -0.211495D+01  0.608109D+01
      4   0.147422D+02 -0.551274D+01  0.661330D+01 -0.688604D+01  0.276227D+01
      5  -0.486839D+01  0.563775D+01  0.901523D+01  0.356044D+01 -0.736079D+01
      6   0.148868D+01  0.334152D+01 -0.548707D+00  0.331455D+01  0.108487D+01
                46            47            48            49            50 
      1   0.116762D+02  0.113000D+01  0.133196D+01  0.174091D+01 -0.170037D+02
      2  -0.113895D+02 -0.574269D+01  0.176072D+01 -0.533218D+01  0.262055D+02
      3  -0.286722D+00  0.461270D+01 -0.309268D+01  0.359127D+01 -0.920181D+01
      4  -0.911060D+01 -0.500872D+01  0.317723D+01  0.651630D+00 -0.457562D+01
      5   0.182778D+01  0.128791D+01  0.127813D+01  0.959531D+00  0.709411D+00
      6   0.466858D+01  0.268257D+01 -0.823143D+01  0.318851D+01  0.480003D+01
                51            52            53            54            55 
      1  -0.100202D+01 -0.681343D-01  0.663766D+00  0.946255D+00  0.110477D+02
      2   0.366874D+01  0.305690D+01  0.402302D+01  0.761228D-01 -0.178912D+01
      3  -0.266672D+01 -0.298877D+01 -0.468679D+01 -0.102238D+01 -0.925859D+01
      4   0.185537D+01  0.444252D+01  0.241943D+01 -0.820753D+01  0.169980D+02
      5  -0.213597D+01  0.103992D+01 -0.301782D+01 -0.382448D+01  0.897470D+00
      6   0.319073D+01 -0.916807D+01 -0.134475D+01 -0.123236D+02  0.541529D+00
                56            57            58            59            60 
      1   0.461566D+01 -0.394938D+00  0.898773D+01 -0.219338D+02 -0.243932D+00
      2   0.338267D+01  0.531098D+00  0.235766D+01  0.423388D+02 -0.315913D+00
      3  -0.799833D+01 -0.136160D+00 -0.113454D+02 -0.204051D+02  0.559844D+00
      4   0.222121D+02  0.567386D+00  0.252102D+02  0.461234D+02  0.711526D+00
      5   0.859149D+00  0.794826D+01  0.104636D+01  0.148065D+01  0.920866D+01
      6   0.644558D+00  0.424249D+01  0.975726D+00  0.807448D+00  0.177345D+02
                61            62            63            64            65 
      1  -0.122970D+00  0.398203D+00 -0.387797D+01  0.819115D+00 -0.116828D+00
      2   0.633365D+00 -0.874884D+00  0.247636D+01 -0.374665D+01  0.892828D-01
      3  -0.510395D+00  0.476680D+00  0.140160D+01  0.292754D+01  0.275449D-01
      4  -0.230240D+00 -0.852292D+00  0.107681D+02 -0.479161D+00  0.128913D+01
      5   0.879299D+01  0.108333D+02 -0.455510D+00 -0.175194D+01 -0.354158D+00
      6   0.365026D+01  0.138410D+02 -0.216587D+00 -0.530625D+00  0.381706D+00
                66            67            68            69            70 
      1  -0.423500D-01  0.204549D-01 -0.366501D+01 -0.153456D-01  0.883736D+00
      2   0.146318D+01  0.686740D+00  0.388724D+00 -0.865484D+00  0.243649D+01
      3  -0.142083D+01 -0.707195D+00  0.327629D+01  0.880829D+00 -0.332022D+01
      4  -0.450827D+00  0.264130D+01 -0.203894D+00 -0.486098D+00  0.824255D+00
      5   0.623482D+01  0.146492D+00 -0.816838D+00 -0.509307D+00  0.508463D+01
      6   0.297319D+00 -0.908561D-01  0.138447D+00  0.616996D+01  0.194306D+00
                71            72            73            74            75 
      1   0.144850D+01 -0.164937D+02 -0.104201D+01  0.258911D+00  0.499245D+01
      2  -0.515095D+00 -0.153258D+02 -0.243433D+01 -0.625279D-01 -0.979852D+00
      3  -0.933401D+00  0.318196D+02  0.347634D+01 -0.196383D+00 -0.401260D+01
      4  -0.555245D+00 -0.324068D+00  0.772024D+00  0.732290D+00 -0.136942D+01
      5   0.348365D+00 -0.702625D+01  0.168242D+01 -0.219147D+00  0.391378D+01
      6   0.434572D+01 -0.283825D+01 -0.132777D+01 -0.939364D+00  0.799469D+00
                76            77            78            79            80 
      1   0.133511D+01 -0.501753D+01  0.142234D+01  0.698289D+01  0.287198D+01
      2  -0.742918D+00  0.260421D+01 -0.121765D+01 -0.233178D+01 -0.637394D+00
      3  -0.592193D+00  0.241333D+01 -0.204684D+00 -0.465111D+01 -0.223459D+01
      4   0.201867D+00 -0.117593D+01  0.230851D+01 -0.276725D+01  0.260664D+01
      5  -0.117743D-01  0.208152D+01  0.345237D+00  0.437266D+01 -0.290317D+01
      6  -0.398366D-01 -0.132002D+01  0.551369D+01  0.201251D+00  0.666923D+01
                81            82            83            84            85 
      1  -0.212988D+02 -0.141859D+01 -0.385207D+01 -0.163504D+01 -0.495754D+01
      2  -0.106752D+02  0.347500D+01  0.322814D+01  0.118635D+01  0.326764D+01
      3   0.319740D+02 -0.205641D+01  0.623930D+00  0.448693D+00  0.168990D+01
      4  -0.134885D+01 -0.967022D+00  0.323165D+01  0.112120D+01  0.508187D+01
      5   0.178188D+02 -0.113472D+01  0.368872D+00  0.892202D+00 -0.465077D-01
      6  -0.125324D+02  0.141305D+01  0.116284D+00  0.357021D+00  0.293879D+00
                86            87            88            89            90 
      1  -0.180792D+02 -0.231109D+01 -0.302965D+01 -0.353125D+01 -0.556471D+01
      2   0.305065D+02  0.463738D+01  0.217349D+01  0.552696D+01  0.311113D+01
      3  -0.124273D+02 -0.232629D+01  0.856157D+00 -0.199572D+01  0.245358D+01
      4  -0.166859D+02 -0.210208D+01  0.168046D+01 -0.417976D+01 -0.257251D+01
      5  -0.250906D+01 -0.256804D+01  0.536172D+00 -0.321599D+01 -0.707991D+00
      6   0.356371D+01  0.552673D+01  0.256492D+00  0.630308D+01  0.257009D+01
                91            92            93            94            95 
      1  -0.113457D+02 -0.282664D+01  0.202260D+00 -0.126159D+02 -0.667094D+01
      2   0.963514D+01  0.451816D+00  0.876787D-02  0.683165D+01  0.106809D+02
      3   0.171060D+01  0.237483D+01 -0.211028D+00  0.578421D+01 -0.400995D+01
      4  -0.399076D+00 -0.700022D+00 -0.351621D+00  0.742358D+01 -0.162440D+02
      5   0.902551D+00  0.506000D+00 -0.175915D+01  0.110634D+01  0.371610D+00
      6  -0.261648D+00 -0.385313D-01 -0.163931D+01 -0.209850D-01  0.282921D+00
                96            97            98            99           100 
      1   0.337250D+00  0.948579D+00  0.278045D+00 -0.112470D+01 -0.780626D+00
      2  -0.286259D+00 -0.671544D+00 -0.375145D+00  0.330930D+00  0.763102D+00
      3  -0.509905D-01 -0.277035D+00  0.970995D-01  0.793768D+00  0.175245D-01
      4  -0.338589D+00 -0.391573D+00  0.203524D+00 -0.234306D+01  0.219067D+01
      5  -0.392370D+01  0.211439D+01 -0.211604D+01  0.100447D+00  0.220450D+01
      6   0.182553D+01 -0.156835D+01  0.265838D+01 -0.139640D+00  0.261987D+01
               101           102           103           104           105 
      1  -0.870816D+00 -0.601061D+00 -0.152391D+00 -0.298048D+01 -0.172048D+01
      2   0.157114D+01  0.953628D-01  0.560504D+00  0.345528D+01  0.245038D+01
      3  -0.700321D+00  0.505698D+00 -0.408113D+00 -0.474801D+00 -0.729897D+00
      4   0.393412D+01  0.284439D+01  0.345423D+01  0.223048D+01  0.204460D+01
      5   0.161285D+01  0.396161D+01  0.564833D+00  0.141477D+01  0.133210D+01
      6   0.260367D+01  0.479889D+01  0.193953D+01  0.331605D+01  0.571679D+01
               106           107           108           109           110 
      1  -0.113387D+00 -0.552478D+01 -0.902432D+01  0.105810D+01 -0.320417D+01
      2  -0.114737D+01  0.440809D+01 -0.306967D+01  0.556804D+01  0.101016D+02
      3   0.126075D+01  0.111669D+01  0.120940D+02 -0.662614D+01 -0.689742D+01
      4   0.459179D+01  0.412941D+01  0.545649D+01  0.132506D+02  0.139297D+02
      5   0.405287D+01  0.271802D+01  0.747047D+01 -0.360564D+01 -0.279407D+01
      6   0.568991D+01  0.923854D+01  0.213470D+02 -0.603907D+01 -0.529263D+01
               111           112           113           114           115 
      1  -0.293223D-01 -0.188320D+01 -0.527178D+01  0.140067D+01  0.942886D+00
      2  -0.238053D+01  0.697883D+01  0.125404D+02 -0.382028D+01 -0.273662D+01
      3   0.240985D+01 -0.509563D+01 -0.726867D+01  0.241960D+01  0.179374D+01
      4  -0.524883D+01  0.117158D+02  0.107418D+02 -0.389222D+01 -0.712049D+01
      5   0.381638D+01 -0.129894D+01 -0.246395D+01  0.168585D+01  0.387949D+01
      6   0.589483D+01 -0.423191D+01 -0.579560D+01  0.520724D+01  0.622406D+01
               116           117           118           119           120 
      1   0.313134D+01 -0.242655D+01  0.443962D+02 -0.139263D+02  0.579796D+01
      2  -0.539134D+01  0.217649D+01 -0.211287D+02  0.568404D+01 -0.271754D+01
      3   0.226001D+01  0.250062D+00 -0.232675D+02  0.824227D+01 -0.308042D+01
      4  -0.606305D+01  0.576608D+01 -0.208060D+02  0.132565D+02 -0.314103D+01
      5   0.311835D+01 -0.328782D+01  0.747985D+01 -0.291222D+01  0.729982D+01
      6   0.754939D+01 -0.626171D+01 -0.966923D+00  0.471391D+00 -0.104171D+01
               121           122           123           124           125 
      1  -0.216520D+02  0.112386D+02 -0.284942D+01  0.110531D+02 -0.367364D+01
      2   0.842193D+01 -0.274985D+01  0.103006D+01 -0.592174D+01  0.157127D+01
      3   0.132300D+02 -0.848872D+01  0.181936D+01 -0.513140D+01  0.210237D+01
      4   0.189719D+02 -0.130395D+02  0.363602D+01 -0.626908D+01  0.426517D+01
      5  -0.448784D+01  0.353140D+01 -0.380191D+01  0.873606D+01 -0.353015D+01
      6   0.105054D+01 -0.101222D+01  0.188614D+01 -0.190305D+01  0.192736D+01
               126 
      1   0.522851D+01
      2  -0.342555D+01
      3  -0.180296D+01
      4  -0.379997D+01
      5   0.328513D+01
      6  -0.955184D+00
 Leave Link  716 at Fri Aug 13 10:56:10 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.651500D+02 -0.167017D+00 -0.627393D+00
      2  -0.167017D+00  0.637434D+02 -0.184187D+00
      3  -0.627393D+00 -0.184187D+00  0.474822D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.533783D+00 -0.172533D+01 -0.107329D+01
      2   0.233877D+01 -0.874671D+00  0.104766D+02
      3   0.540018D+01  0.563114D+01  0.185010D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.284220D+02 -0.311386D+01 -0.118793D+01
      2  -0.185504D+02  0.961335D+00 -0.200734D+01
      3  -0.987155D+01  0.215253D+01  0.319527D+01
      4   0.313041D+00 -0.866822D+01 -0.351915D+01
      5   0.310170D+01 -0.540179D+01  0.236752D+02
      6  -0.211484D+01  0.208428D+01  0.565123D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.804854D+00 -0.217457D+01  0.101293D+01 -0.293243D+01  0.127860D+01
      2  -0.217457D+01  0.223492D+01 -0.328095D+00  0.127860D+01  0.398197D+01
      3   0.101293D+01 -0.328095D+00  0.125041D+01 -0.136567D-01  0.166599D+01
                 6             7             8             9            10 
      1  -0.136567D-01  0.175524D+01 -0.251203D+00  0.117167D+01  0.961718D+00
      2   0.166599D+01 -0.251203D+00  0.187199D+01  0.775123D+00  0.279579D+01
      3   0.554240D+00  0.117167D+01  0.775123D+00 -0.736542D+01 -0.621855D+00
                11            12            13            14            15 
      1   0.279579D+01 -0.621855D+00  0.241567D+01 -0.345094D+00  0.496475D-01
      2  -0.189311D+01  0.522968D+00 -0.345094D+00 -0.317491D+01 -0.792266D+00
      3   0.522968D+00 -0.492018D+00  0.496475D-01 -0.792266D+00  0.306555D+00
                16            17            18            19            20 
      1  -0.414745D+00  0.100517D+01 -0.822013D+00 -0.176708D+01 -0.177115D+01
      2   0.100517D+01 -0.109316D+01 -0.144189D+00 -0.177115D+01  0.207594D+01
      3  -0.822013D+00 -0.144189D+00  0.680152D+01 -0.144520D+00 -0.701631D-02
                21            22            23            24            25 
      1  -0.144520D+00  0.252349D-01  0.234508D+01  0.452082D-01 -0.426700D-01
      2  -0.701631D-02  0.234508D+01  0.631864D+01 -0.516683D-01  0.928440D-01
      3  -0.216717D+00  0.452082D-01 -0.516683D-01  0.611850D+00 -0.180307D+00
                26            27            28            29            30 
      1   0.928440D-01 -0.180307D+00 -0.787740D+01  0.163035D+01  0.378996D+00
      2   0.346387D+00  0.385491D+00  0.163035D+01 -0.292693D+01 -0.198875D+00
      3   0.385491D+00 -0.496994D+00  0.378996D+00 -0.198875D+00 -0.105209D+01
                31            32            33            34            35 
      1  -0.180914D+01 -0.360453D+01 -0.652370D-01  0.935836D+00 -0.154041D+00
      2  -0.360453D+01 -0.673118D+00  0.197396D+00 -0.154041D+00  0.171591D+00
      3  -0.652370D-01  0.197396D+00  0.585869D+00 -0.165767D+01  0.121551D+01
                36            37            38            39            40 
      1  -0.165767D+01  0.159305D+01  0.280999D+01 -0.156119D+01  0.598564D+01
      2   0.121551D+01  0.280999D+01 -0.905952D+00  0.567226D+00 -0.638508D+00
      3   0.687078D+00 -0.156119D+01  0.567226D+00 -0.339038D+00  0.580958D+00
                41            42            43            44            45 
      1  -0.638508D+00  0.580958D+00 -0.358558D+01  0.744314D+00  0.828679D+00
      2   0.239694D+01 -0.101874D+01  0.744314D+00 -0.105846D+01  0.530860D+00
      3  -0.101874D+01  0.586582D+00  0.828679D+00  0.530860D+00 -0.781564D+00
                46            47            48            49            50 
      1  -0.237144D+01 -0.185845D+01  0.103692D+01 -0.118244D+01 -0.147618D+01
      2  -0.185845D+01 -0.167049D+01  0.118617D+00 -0.147618D+01  0.489540D+01
      3   0.103692D+01  0.118617D+00 -0.189502D+01  0.355836D+00  0.695003D+00
                51            52            53            54            55 
      1   0.355836D+00  0.124153D+01  0.350597D+00 -0.194234D+01 -0.222138D+01
      2   0.695003D+00  0.350597D+00  0.636751D+00 -0.815654D+00 -0.314089D+01
      3  -0.589334D+00 -0.194234D+01 -0.815654D+00 -0.414118D+01  0.119052D-02
                56            57            58            59            60 
      1  -0.314089D+01  0.119052D-02 -0.435617D+01 -0.265748D+01  0.135362D-01
      2  -0.292228D+01 -0.161800D+00 -0.265748D+01 -0.131324D+02  0.413011D-01
      3  -0.161800D+00 -0.453360D+00  0.135362D-01  0.413011D-01 -0.255890D+01
                61            62            63            64            65 
      1  -0.683094D-01  0.311116D-01 -0.100830D+01  0.512377D+00 -0.512075D+00
      2   0.311116D-01  0.221965D+00 -0.311943D+01 -0.512075D+00  0.494377D+00
      3  -0.100830D+01 -0.311943D+01  0.147686D+00 -0.102916D+01 -0.761725D-01
                66            67            68            69            70 
      1  -0.102916D+01 -0.804174D+00  0.370153D+00  0.656514D-01 -0.200720D+01
      2  -0.761725D-01  0.370153D+00  0.625173D+00 -0.101802D+01 -0.207643D+00
      3   0.956652D+00  0.656514D-01 -0.101802D+01 -0.229977D+00  0.718512D+00
                71            72            73            74            75 
      1  -0.207643D+00  0.718512D+00 -0.488106D+00  0.203833D+00  0.111408D+01
      2  -0.151398D+01  0.252311D+00  0.203833D+00 -0.333447D+00  0.135420D+00
      3   0.252311D+00 -0.826581D+01  0.111408D+01  0.135420D+00 -0.898626D+00
                76            77            78            79            80 
      1   0.589691D+00 -0.232392D+00  0.187097D-01  0.207019D+01 -0.205192D+00
      2  -0.232392D+00 -0.745107D+00  0.958237D+00 -0.205192D+00  0.133458D+01
      3   0.187097D-01  0.958237D+00  0.121487D+00 -0.296661D+00 -0.109730D+01
                81            82            83            84            85 
      1  -0.296661D+00 -0.856432D+00 -0.807305D+00 -0.563636D+00 -0.148904D+01
      2  -0.109730D+01 -0.807305D+00 -0.432361D+00  0.279279D-01 -0.470285D-01
      3   0.849886D+01 -0.563636D+00  0.279279D-01 -0.953380D-01 -0.589013D-01
                86            87            88            89            90 
      1  -0.470285D-01 -0.589013D-01 -0.114861D+01  0.107114D+00 -0.193624D+00
      2  -0.779118D+01 -0.112215D+01  0.107114D+00 -0.177437D+01 -0.134142D+01
      3  -0.112215D+01 -0.126997D+01 -0.193624D+00 -0.134142D+01 -0.163620D+00
                91            92            93            94            95 
      1   0.233478D+01  0.179853D+01 -0.177879D+00  0.456388D+01  0.139990D+00
      2   0.179853D+01  0.720185D+00  0.676879D-01  0.139990D+00  0.480807D+01
      3  -0.177879D+00  0.676879D-01 -0.322735D+00 -0.112729D+00  0.673056D-01
                96            97            98            99           100 
      1  -0.112729D+00 -0.341423D+00 -0.101507D+00 -0.578377D+00  0.265140D+00
      2   0.673056D-01 -0.101507D+00 -0.150107D+00  0.566701D+00  0.760531D+00
      3   0.865797D+00 -0.578377D+00  0.566701D+00  0.318382D-01  0.774320D+00
               101           102           103           104           105 
      1   0.760531D+00  0.774320D+00  0.540821D+00  0.317357D+00  0.381013D+00
      2   0.552193D+00  0.611261D+00  0.317357D+00  0.104369D+01  0.763272D+00
      3   0.611261D+00  0.108445D+01  0.381013D+00  0.763272D+00  0.654597D+00
               106           107           108           109           110 
      1   0.159210D+01  0.488195D+00  0.147755D+01  0.316141D+01  0.256731D+01
      2   0.488195D+00  0.230117D+01  0.194999D+01  0.256731D+01  0.312985D+01
      3   0.147755D+01  0.194999D+01  0.606725D+01 -0.112203D+01 -0.859700D+00
               111           112           113           114           115 
      1  -0.112203D+01  0.266806D+01  0.213667D+01 -0.731763D+00 -0.212457D+01
      2  -0.859700D+00  0.213667D+01  0.328552D+01 -0.912234D+00 -0.119899D+01
      3   0.128808D+01 -0.731763D+00 -0.912234D+00  0.105415D+01  0.127710D+01
               116           117           118           119           120 
      1  -0.119899D+01  0.127710D+01  0.755821D+01 -0.230190D+01  0.901836D+00
      2  -0.193925D+01  0.131269D+01 -0.230190D+01  0.187710D+01 -0.419449D+00
      3   0.131269D+01 -0.138453D+01  0.901836D+00 -0.419449D+00  0.118534D+01
               121           122           123           124           125 
      1  -0.421560D+01  0.241336D+01 -0.528272D+00  0.213821D+01 -0.700770D+00
      2   0.241336D+01 -0.183865D+01  0.526573D+00 -0.700770D+00  0.644900D+00
      3  -0.528272D+00  0.526573D+00 -0.692948D+00  0.120579D+01 -0.470688D+00
               126 
      1   0.120579D+01
      2  -0.470688D+00
      3   0.364890D+00
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.127883D+01  0.336416D+00  0.231299D+01 -0.743685D+00  0.677652D+01
      2   0.227390D+01 -0.110798D+01  0.243032D-01 -0.151772D+00  0.735503D+00
      3   0.287284D+01  0.978785D+00  0.911899D-01  0.618277D+01 -0.600113D+01
                 6             7             8             9            10 
      1  -0.100547D+01  0.167474D+01  0.272992D+01 -0.651799D+01 -0.141700D+01
      2  -0.585309D+00 -0.177339D+01  0.863798D+00 -0.517277D+01  0.107213D+01
      3  -0.193146D+01 -0.221260D+01 -0.229382D+01 -0.224005D+01  0.800084D+00
                11            12            13            14            15 
      1   0.644293D+00 -0.665870D+00  0.832614D+00  0.299369D+00 -0.410691D+00
      2  -0.454338D+00  0.338462D+01  0.203170D+01 -0.185273D+01  0.971333D+00
      3  -0.538161D+01  0.478038D+00 -0.194649D+00  0.581240D+00  0.570848D+00
                16            17            18            19            20 
      1  -0.123907D+01  0.452039D+01  0.241925D+00  0.772988D+00  0.768405D+00
      2  -0.273051D+01  0.285765D+00  0.506396D+00 -0.422111D+01 -0.645198D-01
      3  -0.668756D+00  0.968664D+00  0.567718D+00 -0.574896D+01  0.328694D+00
                21            22            23            24            25 
      1   0.371839D+00  0.181982D+01  0.958074D-01  0.935806D+01 -0.246960D+00
      2  -0.593698D+01 -0.637177D+00  0.138097D+01 -0.201052D+01 -0.174913D+02
      3  -0.984861D-01 -0.428918D+00  0.958478D+01 -0.156249D+01  0.207982D+01
                26            27            28            29            30 
      1   0.971263D+01  0.180988D-01 -0.815654D+00 -0.630908D+00  0.285566D+01
      2  -0.146577D+01  0.315983D+01  0.373900D+00  0.253909D+00  0.780501D+01
      3  -0.210408D+01  0.109203D+01 -0.579407D+01 -0.149599D+02  0.336153D-02
                31            32            33            34            35 
      1  -0.220570D+00 -0.565225D+00 -0.399018D+01  0.765273D+00  0.204621D+01
      2   0.862406D+00 -0.275011D+00 -0.996554D+00  0.489917D+01 -0.105079D+01
      3  -0.106753D+02 -0.838593D+01  0.236857D+00  0.126668D+00  0.183147D+01
                36            37            38            39            40 
      1  -0.520610D+00 -0.520652D+00 -0.549745D+00 -0.154055D+01  0.882812D+00
      2  -0.202111D+01 -0.620262D+01  0.173597D+01  0.457699D+01  0.218746D+01
      3   0.168155D+01 -0.123783D+02 -0.331333D+01 -0.909606D+00  0.438451D+01
                41            42            43            44            45 
      1  -0.709871D+00 -0.179642D+01  0.287122D-01  0.308747D+01 -0.188578D+00
      2  -0.225847D+01  0.381191D+01 -0.368208D+01  0.186562D+01 -0.378993D+01
      3  -0.916668D+01  0.204192D+01 -0.868068D+00  0.369047D+01 -0.195131D+01
                46            47            48            49            50 
      1  -0.246728D+01 -0.115759D+01  0.472802D+01 -0.222114D+01 -0.354178D+01
      2   0.806540D-01  0.150739D+01  0.365222D+01  0.370965D+00  0.627161D+00
      3  -0.523518D+01 -0.103356D+02  0.154867D+01  0.199178D+01 -0.185434D+01
                51            52            53            54            55 
      1  -0.308025D+01  0.528543D+01  0.648678D+01  0.774112D+01  0.253657D+00
      2  -0.694822D+00 -0.345774D+01 -0.699986D+00  0.286661D+00  0.221454D+00
      3   0.871962D+00  0.313158D+01  0.109409D+01 -0.447533D+01  0.244635D+00
                56            57            58            59            60 
      1   0.131008D+00 -0.307181D+01 -0.117382D+00  0.888488D+00 -0.111804D+02
      2   0.931309D-01  0.514208D+01 -0.963364D+00 -0.733146D+00  0.473356D+01
      3  -0.522353D+01 -0.154951D+00  0.100803D+02 -0.182949D+02  0.507532D+00
                61            62            63            64            65 
      1  -0.399465D+00  0.981353D+00  0.426174D+00  0.326642D+00 -0.734157D+00
      2   0.224030D+01  0.433782D+01 -0.115918D+01  0.772158D+00 -0.137298D+00
      3  -0.131800D+01  0.581944D+00 -0.436694D+01  0.284823D+00 -0.664103D+00
                66            67            68            69            70 
      1   0.139808D+00 -0.583323D+00 -0.556015D+00 -0.329701D+00  0.240478D+00
      2   0.587634D+00 -0.286158D+00  0.419503D+00 -0.394302D+00 -0.261783D+01
      3  -0.220749D+00  0.114307D+01 -0.196878D+00  0.223311D+00 -0.125411D+00
                71            72            73            74            75 
      1   0.283169D+01  0.970912D+00  0.102844D+01 -0.504790D+00 -0.365445D+00
      2  -0.871101D-01 -0.165361D+01  0.203107D+01  0.324914D+00 -0.590404D+00
      3   0.285498D+00  0.227531D+00  0.510674D+00 -0.748891D+00 -0.109118D+01
                76            77            78            79            80 
      1  -0.387737D+00  0.430795D+00 -0.413011D+00 -0.692125D+00  0.277354D+01
      2  -0.100757D+00  0.139789D+01 -0.134057D+00 -0.482409D+01 -0.910294D+00
      3   0.450301D+00  0.774053D+00 -0.989143D+00 -0.165492D+01 -0.118031D+01
                81            82            83            84            85 
      1   0.775064D+01 -0.985610D+00 -0.834067D-02 -0.364326D+00 -0.259038D+00
      2   0.895721D+01 -0.560956D+00  0.240639D+00  0.586901D+00 -0.303397D+00
      3   0.169388D+01  0.312151D+01  0.129944D+01  0.650662D+00  0.526528D+01
                86            87            88            89            90 
      1  -0.393199D+01 -0.415396D+01 -0.389285D+00 -0.126836D+01 -0.942971D+00
      2  -0.605365D+00 -0.103162D+01 -0.117155D+01 -0.106710D+01 -0.370054D+00
      3   0.914017D+01  0.163994D+01  0.190815D+01  0.190400D+01  0.176345D+01
                91            92            93            94            95 
      1   0.701942D+00  0.453272D+00  0.825377D+00  0.342616D+00  0.803095D+00
      2  -0.453882D+00 -0.449441D+00 -0.144913D+01 -0.353290D+00 -0.535592D+00
      3   0.815470D+01  0.897458D+01 -0.147466D+00  0.120369D+02  0.153466D+02
                96            97            98            99           100 
      1  -0.113709D+01  0.867003D+00  0.977569D+00  0.256183D+00 -0.128485D+01
      2  -0.219376D+01 -0.202961D+01 -0.163741D+01  0.868416D-01 -0.464520D+00
      3   0.297280D+00 -0.578839D+00 -0.927813D+00 -0.923704D-01  0.598213D+00
               101           102           103           104           105 
      1  -0.594309D+00 -0.268764D+01 -0.338282D+00 -0.172940D+01 -0.196114D+01
      2   0.102289D+00  0.400843D+00  0.129157D+00 -0.966770D-01  0.360115D+00
      3   0.790775D+00  0.100553D+01  0.167740D+01  0.461407D+00  0.495968D+00
               106           107           108           109           110 
      1  -0.372955D+01 -0.172321D+01 -0.122606D+02  0.248664D+01  0.187969D+01
      2  -0.202338D+01  0.549312D+00  0.795320D+00  0.592208D+00 -0.289654D+00
      3   0.314985D+01  0.274169D-01  0.295797D+01  0.701589D+01  0.303147D+01
               111           112           113           114           115 
      1  -0.351427D+01  0.170373D+01  0.176479D+01 -0.238632D+01 -0.275898D+01
      2   0.106253D+01 -0.124527D+00 -0.494689D-01  0.834916D+00 -0.650104D+00
      3  -0.225582D+01  0.590006D+01  0.267274D+01 -0.131409D+01 -0.490823D+01
               116           117           118           119           120 
      1  -0.156942D+01  0.254588D+01  0.641915D+00 -0.332412D-01  0.976207D+00
      2   0.389818D+00 -0.751452D+00  0.417241D+01 -0.184721D+01  0.449511D+01
      3  -0.155843D+01  0.224207D+01  0.563690D+01 -0.664919D+01  0.119325D+01
               121           122           123           124           125 
      1  -0.397226D+00  0.676030D-01 -0.125515D+01  0.510055D+00  0.285870D+00
      2  -0.266124D+01  0.184543D+01 -0.267089D+01  0.273535D+01 -0.129032D+01
      3  -0.523674D+01  0.525551D+01 -0.140189D+01  0.193875D+01 -0.231910D+01
               126 
      1   0.387335D+00
      2   0.143931D+01
      3   0.899803D+00
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.166380D+02 -0.719293D+00 -0.116021D+01 -0.850665D+01  0.123726D+02
      2   0.933184D+01 -0.257847D+01 -0.435868D+01  0.423448D+01 -0.174868D+02
      3   0.730615D+01  0.329777D+01  0.551889D+01  0.427217D+01  0.511422D+01
      4  -0.476264D+01  0.662415D+00 -0.188676D+01  0.675991D+01  0.596980D+01
      5   0.444498D+01 -0.193072D+01 -0.367847D+01  0.791591D+00  0.357233D+01
      6  -0.398494D+01  0.228532D+01 -0.287252D+01  0.871623D+00 -0.606171D+01
                 6             7             8             9            10 
      1   0.228001D+01  0.615856D+01  0.179870D+01  0.162173D+02 -0.152686D+01
      2  -0.571645D+01 -0.493407D+01 -0.450379D+01  0.250458D+01  0.414959D+01
      3   0.343643D+01 -0.122449D+01  0.270509D+01 -0.187219D+02 -0.262273D+01
      4   0.306389D+01 -0.336661D+00  0.508781D+01  0.646065D+00  0.947275D+00
      5  -0.895545D+00  0.337376D+01  0.191279D+01 -0.132994D+02 -0.520054D+00
      6   0.821354D+00 -0.132486D+01 -0.103257D+01  0.779559D+01  0.133384D+01
                11            12            13            14            15 
      1   0.151974D+01 -0.116919D+01  0.157020D+01  0.385703D+01  0.767392D+00
      2  -0.792423D+00  0.613619D-01 -0.322638D+00 -0.743735D+01 -0.880493D+00
      3  -0.727321D+00  0.110783D+01 -0.124756D+01  0.358032D+01  0.113101D+00
      4   0.226188D+01  0.441635D+00 -0.659608D+01 -0.268869D+00 -0.110909D+01
      5   0.798975D+00  0.892531D+00 -0.171159D+00 -0.562038D+00  0.889907D+00
      6  -0.177265D+01  0.137587D+00 -0.235782D+01 -0.788505D-01 -0.326089D+01
                16            17            18            19            20 
      1  -0.531399D+01  0.429212D+00  0.613654D+01 -0.557786D+01  0.972538D+01
      2   0.338257D+00 -0.332904D+01  0.999542D+01  0.497813D+00 -0.988332D+01
      3   0.497574D+01  0.289983D+01 -0.161320D+02  0.508004D+01  0.157934D+00
      4  -0.215912D+01 -0.127112D+01  0.898335D+00  0.383850D+01 -0.129512D+02
      5  -0.109188D+01 -0.405055D+00  0.733380D+01 -0.365798D+00 -0.153410D+01
      6   0.365736D+00  0.119921D+01  0.120641D+01 -0.528089D+00  0.158271D+00
                21            22            23            24            25 
      1  -0.820802D+00  0.273886D+00  0.724715D+01 -0.119782D+00  0.200043D+01
      2  -0.161007D+01 -0.447407D+01 -0.190940D+02  0.711025D+00 -0.214497D+01
      3   0.243087D+01  0.420019D+01  0.118469D+02 -0.591243D+00  0.144547D+00
      4  -0.806186D+00 -0.229485D+02 -0.229017D+02  0.390611D+00 -0.284729D+00
      5  -0.717357D+01 -0.163061D+01 -0.493383D+00 -0.164518D+01  0.179947D+01
      6   0.132067D+01 -0.507639D+00 -0.115012D+01 -0.143302D+02 -0.239085D+00
                26            27            28            29            30 
      1  -0.211917D+01 -0.504785D+01  0.422600D+02 -0.743139D+01 -0.421505D+00
      2   0.135972D+01 -0.652294D+01 -0.256408D+02  0.121952D+01  0.100821D+01
      3   0.759449D+00  0.115708D+02 -0.166192D+02  0.621188D+01 -0.586707D+00
      4   0.256473D+01 -0.241531D+01 -0.199319D+02  0.182749D+02  0.908746D+00
      5  -0.169448D+01  0.308183D+01 -0.156693D+01  0.428108D+00  0.144289D+02
      6   0.353536D+01 -0.698451D-01  0.618972D+00 -0.451731D+00 -0.490466D+01
                31            32            33            34            35 
      1   0.407761D+01  0.922925D+01 -0.801885D+00 -0.140540D+01  0.395830D+00
      2  -0.607841D+01 -0.247388D+01  0.274838D+00  0.179541D+01  0.301516D+00
      3   0.200081D+01 -0.675537D+01  0.527046D+00 -0.390014D+00 -0.697346D+00
      4   0.160241D+02 -0.487933D+01 -0.119712D+01  0.140684D+01 -0.146921D+01
      5  -0.742545D+00 -0.144804D+01 -0.361984D+01  0.134442D+02 -0.577559D+01
      6  -0.872917D+00  0.837060D+00  0.813912D+01 -0.199690D+01  0.553897D+01
                36            37            38            39            40 
      1   0.487973D+01  0.139389D+02  0.154751D+02 -0.688673D+01  0.318731D+02
      2  -0.743007D+01 -0.107247D+02 -0.655741D+01  0.634989D+01 -0.166119D+02
      3   0.255034D+01 -0.321422D+01 -0.891772D+01  0.536843D+00 -0.152612D+02
      4  -0.528601D+01  0.182923D+02  0.261872D+01  0.400991D+01 -0.344187D+01
      5  -0.375566D+01 -0.111218D+02  0.369837D+01  0.942700D+01  0.377423D+01
      6   0.114909D+01  0.244322D+01 -0.848865D+00  0.841344D+00 -0.825240D+00
                41            42            43            44            45 
      1  -0.581782D+01  0.297907D+01 -0.184984D+02  0.355605D+01 -0.204558D+00
      2   0.551281D+01  0.845233D-01  0.987244D+01 -0.144110D+01 -0.587653D+01
      3   0.305014D+00 -0.306360D+01  0.862599D+01 -0.211495D+01  0.608109D+01
      4   0.147422D+02 -0.551274D+01  0.661330D+01 -0.688604D+01  0.276227D+01
      5  -0.486839D+01  0.563775D+01  0.901523D+01  0.356044D+01 -0.736079D+01
      6   0.148868D+01  0.334152D+01 -0.548707D+00  0.331455D+01  0.108487D+01
                46            47            48            49            50 
      1   0.116762D+02  0.113000D+01  0.133196D+01  0.174091D+01 -0.170037D+02
      2  -0.113895D+02 -0.574269D+01  0.176072D+01 -0.533218D+01  0.262055D+02
      3  -0.286722D+00  0.461270D+01 -0.309268D+01  0.359127D+01 -0.920181D+01
      4  -0.911060D+01 -0.500872D+01  0.317723D+01  0.651630D+00 -0.457562D+01
      5   0.182778D+01  0.128791D+01  0.127813D+01  0.959531D+00  0.709411D+00
      6   0.466858D+01  0.268257D+01 -0.823143D+01  0.318851D+01  0.480003D+01
                51            52            53            54            55 
      1  -0.100202D+01 -0.681343D-01  0.663766D+00  0.946255D+00  0.110477D+02
      2   0.366874D+01  0.305690D+01  0.402302D+01  0.761228D-01 -0.178912D+01
      3  -0.266672D+01 -0.298877D+01 -0.468679D+01 -0.102238D+01 -0.925859D+01
      4   0.185537D+01  0.444252D+01  0.241943D+01 -0.820753D+01  0.169980D+02
      5  -0.213597D+01  0.103992D+01 -0.301782D+01 -0.382448D+01  0.897470D+00
      6   0.319073D+01 -0.916807D+01 -0.134475D+01 -0.123236D+02  0.541529D+00
                56            57            58            59            60 
      1   0.461566D+01 -0.394938D+00  0.898773D+01 -0.219338D+02 -0.243932D+00
      2   0.338267D+01  0.531098D+00  0.235766D+01  0.423388D+02 -0.315913D+00
      3  -0.799833D+01 -0.136160D+00 -0.113454D+02 -0.204051D+02  0.559844D+00
      4   0.222121D+02  0.567386D+00  0.252102D+02  0.461234D+02  0.711526D+00
      5   0.859149D+00  0.794826D+01  0.104636D+01  0.148065D+01  0.920866D+01
      6   0.644558D+00  0.424249D+01  0.975726D+00  0.807448D+00  0.177345D+02
                61            62            63            64            65 
      1  -0.122970D+00  0.398203D+00 -0.387797D+01  0.819115D+00 -0.116828D+00
      2   0.633365D+00 -0.874884D+00  0.247636D+01 -0.374665D+01  0.892828D-01
      3  -0.510395D+00  0.476680D+00  0.140160D+01  0.292754D+01  0.275449D-01
      4  -0.230240D+00 -0.852292D+00  0.107681D+02 -0.479161D+00  0.128913D+01
      5   0.879299D+01  0.108333D+02 -0.455510D+00 -0.175194D+01 -0.354158D+00
      6   0.365026D+01  0.138410D+02 -0.216587D+00 -0.530625D+00  0.381706D+00
                66            67            68            69            70 
      1  -0.423500D-01  0.204549D-01 -0.366501D+01 -0.153456D-01  0.883736D+00
      2   0.146318D+01  0.686740D+00  0.388724D+00 -0.865484D+00  0.243649D+01
      3  -0.142083D+01 -0.707195D+00  0.327629D+01  0.880829D+00 -0.332022D+01
      4  -0.450827D+00  0.264130D+01 -0.203894D+00 -0.486098D+00  0.824255D+00
      5   0.623482D+01  0.146492D+00 -0.816838D+00 -0.509307D+00  0.508463D+01
      6   0.297319D+00 -0.908561D-01  0.138447D+00  0.616996D+01  0.194306D+00
                71            72            73            74            75 
      1   0.144850D+01 -0.164937D+02 -0.104201D+01  0.258911D+00  0.499245D+01
      2  -0.515095D+00 -0.153258D+02 -0.243433D+01 -0.625279D-01 -0.979852D+00
      3  -0.933401D+00  0.318196D+02  0.347634D+01 -0.196383D+00 -0.401260D+01
      4  -0.555245D+00 -0.324068D+00  0.772024D+00  0.732290D+00 -0.136942D+01
      5   0.348365D+00 -0.702625D+01  0.168242D+01 -0.219147D+00  0.391378D+01
      6   0.434572D+01 -0.283825D+01 -0.132777D+01 -0.939364D+00  0.799469D+00
                76            77            78            79            80 
      1   0.133511D+01 -0.501753D+01  0.142234D+01  0.698289D+01  0.287198D+01
      2  -0.742918D+00  0.260421D+01 -0.121765D+01 -0.233178D+01 -0.637394D+00
      3  -0.592193D+00  0.241333D+01 -0.204684D+00 -0.465111D+01 -0.223459D+01
      4   0.201867D+00 -0.117593D+01  0.230851D+01 -0.276725D+01  0.260664D+01
      5  -0.117743D-01  0.208152D+01  0.345237D+00  0.437266D+01 -0.290317D+01
      6  -0.398366D-01 -0.132002D+01  0.551369D+01  0.201251D+00  0.666923D+01
                81            82            83            84            85 
      1  -0.212988D+02 -0.141859D+01 -0.385207D+01 -0.163504D+01 -0.495754D+01
      2  -0.106752D+02  0.347500D+01  0.322814D+01  0.118635D+01  0.326764D+01
      3   0.319740D+02 -0.205641D+01  0.623930D+00  0.448693D+00  0.168990D+01
      4  -0.134885D+01 -0.967022D+00  0.323165D+01  0.112120D+01  0.508187D+01
      5   0.178188D+02 -0.113472D+01  0.368872D+00  0.892202D+00 -0.465077D-01
      6  -0.125324D+02  0.141305D+01  0.116284D+00  0.357021D+00  0.293879D+00
                86            87            88            89            90 
      1  -0.180792D+02 -0.231109D+01 -0.302965D+01 -0.353125D+01 -0.556471D+01
      2   0.305065D+02  0.463738D+01  0.217349D+01  0.552696D+01  0.311113D+01
      3  -0.124273D+02 -0.232629D+01  0.856157D+00 -0.199572D+01  0.245358D+01
      4  -0.166859D+02 -0.210208D+01  0.168046D+01 -0.417976D+01 -0.257251D+01
      5  -0.250906D+01 -0.256804D+01  0.536172D+00 -0.321599D+01 -0.707991D+00
      6   0.356371D+01  0.552673D+01  0.256492D+00  0.630308D+01  0.257009D+01
                91            92            93            94            95 
      1  -0.113457D+02 -0.282664D+01  0.202260D+00 -0.126159D+02 -0.667094D+01
      2   0.963514D+01  0.451816D+00  0.876787D-02  0.683165D+01  0.106809D+02
      3   0.171060D+01  0.237483D+01 -0.211028D+00  0.578421D+01 -0.400995D+01
      4  -0.399076D+00 -0.700022D+00 -0.351621D+00  0.742358D+01 -0.162440D+02
      5   0.902551D+00  0.506000D+00 -0.175915D+01  0.110634D+01  0.371610D+00
      6  -0.261648D+00 -0.385313D-01 -0.163931D+01 -0.209850D-01  0.282921D+00
                96            97            98            99           100 
      1   0.337250D+00  0.948579D+00  0.278045D+00 -0.112470D+01 -0.780626D+00
      2  -0.286259D+00 -0.671544D+00 -0.375145D+00  0.330930D+00  0.763102D+00
      3  -0.509905D-01 -0.277035D+00  0.970995D-01  0.793768D+00  0.175245D-01
      4  -0.338589D+00 -0.391573D+00  0.203524D+00 -0.234306D+01  0.219067D+01
      5  -0.392370D+01  0.211439D+01 -0.211604D+01  0.100447D+00  0.220450D+01
      6   0.182553D+01 -0.156835D+01  0.265838D+01 -0.139640D+00  0.261987D+01
               101           102           103           104           105 
      1  -0.870816D+00 -0.601061D+00 -0.152391D+00 -0.298048D+01 -0.172048D+01
      2   0.157114D+01  0.953628D-01  0.560504D+00  0.345528D+01  0.245038D+01
      3  -0.700321D+00  0.505698D+00 -0.408113D+00 -0.474801D+00 -0.729897D+00
      4   0.393412D+01  0.284439D+01  0.345423D+01  0.223048D+01  0.204460D+01
      5   0.161285D+01  0.396161D+01  0.564833D+00  0.141477D+01  0.133210D+01
      6   0.260367D+01  0.479889D+01  0.193953D+01  0.331605D+01  0.571679D+01
               106           107           108           109           110 
      1  -0.113387D+00 -0.552478D+01 -0.902432D+01  0.105810D+01 -0.320417D+01
      2  -0.114737D+01  0.440809D+01 -0.306967D+01  0.556804D+01  0.101016D+02
      3   0.126075D+01  0.111669D+01  0.120940D+02 -0.662614D+01 -0.689742D+01
      4   0.459179D+01  0.412941D+01  0.545649D+01  0.132506D+02  0.139297D+02
      5   0.405287D+01  0.271802D+01  0.747047D+01 -0.360564D+01 -0.279407D+01
      6   0.568991D+01  0.923854D+01  0.213470D+02 -0.603907D+01 -0.529263D+01
               111           112           113           114           115 
      1  -0.293223D-01 -0.188320D+01 -0.527178D+01  0.140067D+01  0.942886D+00
      2  -0.238053D+01  0.697883D+01  0.125404D+02 -0.382028D+01 -0.273662D+01
      3   0.240985D+01 -0.509563D+01 -0.726867D+01  0.241960D+01  0.179374D+01
      4  -0.524883D+01  0.117158D+02  0.107418D+02 -0.389222D+01 -0.712049D+01
      5   0.381638D+01 -0.129894D+01 -0.246395D+01  0.168585D+01  0.387949D+01
      6   0.589483D+01 -0.423191D+01 -0.579560D+01  0.520724D+01  0.622406D+01
               116           117           118           119           120 
      1   0.313134D+01 -0.242655D+01  0.443962D+02 -0.139263D+02  0.579796D+01
      2  -0.539134D+01  0.217649D+01 -0.211287D+02  0.568404D+01 -0.271754D+01
      3   0.226001D+01  0.250062D+00 -0.232675D+02  0.824227D+01 -0.308042D+01
      4  -0.606305D+01  0.576608D+01 -0.208060D+02  0.132565D+02 -0.314103D+01
      5   0.311835D+01 -0.328782D+01  0.747985D+01 -0.291222D+01  0.729982D+01
      6   0.754939D+01 -0.626171D+01 -0.966923D+00  0.471391D+00 -0.104171D+01
               121           122           123           124           125 
      1  -0.216520D+02  0.112386D+02 -0.284942D+01  0.110531D+02 -0.367364D+01
      2   0.842193D+01 -0.274985D+01  0.103006D+01 -0.592174D+01  0.157127D+01
      3   0.132300D+02 -0.848872D+01  0.181936D+01 -0.513140D+01  0.210237D+01
      4   0.189719D+02 -0.130395D+02  0.363602D+01 -0.626908D+01  0.426517D+01
      5  -0.448784D+01  0.353140D+01 -0.380191D+01  0.873606D+01 -0.353015D+01
      6   0.105054D+01 -0.101222D+01  0.188614D+01 -0.190305D+01  0.192736D+01
               126 
      1   0.522851D+01
      2  -0.342555D+01
      3  -0.180296D+01
      4  -0.379997D+01
      5   0.328513D+01
      6  -0.955184D+00

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180292D+01      0.458257D+01      0.152858D+02
   x          0.159952D+01      0.406557D+01      0.135613D+02
   y          0.794022D+00      0.201820D+01      0.673200D+01
   z          0.248180D+00      0.630811D+00      0.210416D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.546089D+02      0.809221D+01      0.900380D+01
   aniso      0.168805D+02      0.250143D+01      0.278321D+01
   xx         0.609591D+02      0.903320D+01      0.100508D+02
   yx        -0.350373D+00     -0.519199D-01     -0.577687D-01
   yy         0.594451D+02      0.880885D+01      0.980117D+01
   zx        -0.567215D+00     -0.840526D-01     -0.935212D-01
   zy        -0.340346D+00     -0.504341D-01     -0.561155D-01
   zz         0.434226D+02      0.643457D+01      0.715942D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587919D+02      0.871206D+01      0.969347D+01
   aniso      0.170483D+02      0.252630D+01      0.281089D+01
   xx         0.651500D+02      0.965423D+01      0.107418D+02
   yx        -0.167017D+00     -0.247494D-01     -0.275374D-01
   yy         0.637434D+02      0.944580D+01      0.105099D+02
   zx        -0.627393D+00     -0.929700D-01     -0.103443D+00
   zy        -0.184187D+00     -0.272937D-01     -0.303683D-01
   zz         0.474822D+02      0.703614D+01      0.782876D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.71217691         -2.12392657          1.59489089
     6          0.54329117          0.48283566          0.40181008
     6         -0.38051695          0.30545715         -2.34581313
     8         -1.82153766          2.25705460         -3.05138698
     8          1.77925707         -1.79957707          4.04463021
     7         -0.99923302          2.30938596          1.80071326
     8          0.17860437         -1.39298134         -3.74362181
     1          2.45941180          1.25282505          0.29631811
     1         -1.18663715         -2.95402986          1.71554146
     1          1.87086727         -3.34339537          0.40147124
     1         -2.01132222          3.30594049         -1.52687232
     1         -2.53240983          1.44828648          2.56753169
     1         -0.00622390          3.05805386          3.25251610
     1          2.06064444         -3.43555585          4.78619915

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.180292D+01      0.458257D+01      0.152858D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.180292D+01      0.458257D+01      0.152858D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.546089D+02      0.809221D+01      0.900380D+01
   aniso      0.168805D+02      0.250143D+01      0.278321D+01
   xx         0.471546D+02      0.698759D+01      0.777474D+01
   yx        -0.644831D+01     -0.955541D+00     -0.106318D+01
   yy         0.567927D+02      0.841580D+01      0.936384D+01
   zx         0.300131D+01      0.444748D+00      0.494849D+00
   zy         0.580769D+00      0.860611D-01      0.957559D-01
   zz         0.598795D+02      0.887323D+01      0.987280D+01

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.587919D+02      0.871206D+01      0.969347D+01
   aniso      0.170483D+02      0.252630D+01      0.281089D+01
   xx         0.513441D+02      0.760841D+01      0.846549D+01
   yx        -0.656322D+01     -0.972569D+00     -0.108213D+01
   yy         0.607953D+02      0.900893D+01      0.100238D+02
   zx         0.294652D+01      0.436630D+00      0.485816D+00
   zy         0.749089D+00      0.111003D+00      0.123508D+00
   zz         0.642363D+02      0.951884D+01      0.105911D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-18\Freq\RwB97XD\Gen\C3H7N1O3\PIERPA\13-Aug-2021\0\\#P
  wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA G
 uess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,1.250904,-0
 .69005,0.276818\C,0.189479,0.206848,-0.33832\C,-1.218867,-0.343463,-0.
 063422\O,-2.139786,0.610664,0.106878\O,2.516052,-0.170687,-0.121294\N,
 0.262737,1.61499,0.062074\O,-1.475252,-1.516387,-0.031909\H,0.312462,0
 .172012,-1.425027\H,1.148785,-0.681214,1.370514\H,1.101193,-1.714061,-
 0.06989\H,-1.645638,1.460867,0.062581\H,0.529234,1.69436,1.038405\H,0.
 970182,2.101499,-0.472846\H,3.207414,-0.767126,0.181892\\Version=ES64L
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 A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE
 YOU MAY NEVER GET OVER. -- BEN FRANKLIN
 Job cpu time:       0 days  1 hours 12 minutes  0.4 seconds.
 Elapsed time:       0 days  0 hours  9 minutes  1.6 seconds.
 File lengths (MBytes):  RWF=    129 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:10 2021.
